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Murcko scaffold

Ring system with 3 rings and 22 atoms

23 chemicals on CompoundList share this ring system.

Rings
3
Scaffold atoms
22
Chemicals
23
With full pages
6
Scaffold SMILES

O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1

A Bemis-Murcko scaffold is what remains of a molecule when every side chain is removed: the rings and the chains that link them. Chemicals that share a scaffold often belong to the same compound series, which helps when you look for analogues, alternative suppliers or related building blocks.

Substructure search with this scaffold
Murcko scaffold O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1

Computed from the structures of the chemicals listed here. Stereo and charges are removed before the scaffold is taken.

Chemicals with this scaffold

Open one to see its structure, properties and suppliers.

Showing 1 to 23 of 23 chemicals

Fenethylline chemical structure, C18H23N5O2, CAS 3736-08-1
Fenethylline
CAS 3736-08-1C18H23N5O2
Norephendrinetheophylline chemical structure, C18H23N5O3, CAS 14535-83-2
Norephendrinetheophylline
CAS 14535-83-2C18H23N5O3
7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione chemical structure, C17H21N5O5, CAS 13460-98-5
7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CAS 13460-98-5C17H21N5O5
Fenethylline hydrochloride chemical structure, C18H24ClN5O2, CAS 1892-80-4
Fenethylline hydrochloride
CAS 1892-80-4C18H24ClN5O2
Theophylline, 7-(2-(phenethylamino)ethyl)-, hydrochloride chemical structure, C17H22ClN5O2, CAS 1239-54-9
Theophylline, 7-(2-(phenethylamino)ethyl)-, hydrochloride
CAS 1239-54-9C17H22ClN5O2
7-(2-(1-Methyl-2-phenyl-ethylamino)propyl)theophylline chemical structure, C19H25N5O2, CAS 133563-07-2
7-(2-(1-Methyl-2-phenyl-ethylamino)propyl)theophylline
CAS 133563-07-2C19H25N5O2
7-(2-(N-(1,5-Dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)theophylline chemical structure, C25H37N5O3, CAS 52943-54-1
7-(2-(N-(1,5-Dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)theophylline
CAS 52943-54-1C25H37N5O3
Theophylline, 7-(2-((3,4-dimethoxyphenethyl)methylamino)ethyl)-, compd. with methiodide chemical structure, C21H30IN5O4, CAS 52943-60-9
Theophylline, 7-(2-((3,4-dimethoxyphenethyl)methylamino)ethyl)-, compd. with methiodide
CAS 52943-60-9C21H30IN5O4
Theophylline, 7-(2-(3,4-dimethoxyphenethylamino)ethyl)-, monohydrochloride chemical structure, C19H26ClN5O4, CAS 52986-16-0
Theophylline, 7-(2-(3,4-dimethoxyphenethylamino)ethyl)-, monohydrochloride
CAS 52986-16-0C19H26ClN5O4
Theophylline, 7-(2-((3,4-dimethoxyphenethyl)methylamino)ethyl)-, monohydrochloride chemical structure, C20H28ClN5O4, CAS 52986-17-1
Theophylline, 7-(2-((3,4-dimethoxyphenethyl)methylamino)ethyl)-, monohydrochloride
CAS 52986-17-1C20H28ClN5O4
7-(2-((3-(p-Hydroxyphenyl)-2-propyl)amino)ethyl)theophylline chemical structure, C18H23N5O3, CAS 62401-66-5
7-(2-((3-(p-Hydroxyphenyl)-2-propyl)amino)ethyl)theophylline
CAS 62401-66-5C18H23N5O3
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((2-(3-hydroxyphenyl)-1-methylethyl)amino)ethyl)- chemical structure, C18H23N5O3, CAS 62401-67-6
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((2-(3-hydroxyphenyl)-1-methylethyl)amino)ethyl)-
CAS 62401-67-6C18H23N5O3
7-(2-((3-(3,4-Dihydroxyphenyl)-2-propyl)amino)ethyl)theophylline chemical structure, C18H23N5O4, CAS 62401-69-8
7-(2-((3-(3,4-Dihydroxyphenyl)-2-propyl)amino)ethyl)theophylline
CAS 62401-69-8C18H23N5O4
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-, monohydrochloride chemical structure, C18H24ClN5O4, CAS 62932-14-3
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-, monohydrochloride
CAS 62932-14-3C18H24ClN5O4
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-((2-(3,4-dihydroxyphenyl)ethyl)amino)ethyl)-1,3-dimethyl-, hydrochloride chemical structure, C17H22ClN5O4, CAS 67553-49-5
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-((2-(3,4-dihydroxyphenyl)ethyl)amino)ethyl)-1,3-dimethyl-, hydrochloride
CAS 67553-49-5C17H22ClN5O4
Theophylline, 7-(2-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)ethyl)- chemical structure, C17H21N5O4, CAS 73908-76-6
Theophylline, 7-(2-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)ethyl)-
CAS 73908-76-6C17H21N5O4
1H-Purine-2,6-dione, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1) chemical structure, C17H22ClN5O5, CAS 2572-61-4
1H-Purine-2,6-dione, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CAS 2572-61-4C17H22ClN5O5
Acrinor chemical structure, C35H46Cl2N10O8, CAS 8004-31-7
Acrinor
CAS 8004-31-7C35H46Cl2N10O8
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione chemical structure, C18H23N5O3, CAS 58166-83-9
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CAS 58166-83-9C18H23N5O3
Praxinor chemical structure, C35H44N10O8, CAS 69910-62-9
Praxinor
CAS 69910-62-9C35H44N10O8
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-, monohydrochloride chemical structure, C18H24ClN5O3, CAS 3039-97-2
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-, monohydrochloride
CAS 3039-97-2C18H24ClN5O3
7-(2-{[2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1) chemical structure, C25H38ClN5O4, CAS 78382-81-7
7-(2-{[2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)
CAS 78382-81-7C25H38ClN5O4
1,3-Dimethyl-7-[1,1,2,2-tetradeuterio-2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione, hydrochloride chemical structure, C18H24ClN5O2, CAS 1141738-12-6
1,3-Dimethyl-7-[1,1,2,2-tetradeuterio-2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione, hydrochloride
CAS 1141738-12-6C18H24ClN5O2