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Murcko scaffold

Ring system with 3 rings and 18 atoms

26 chemicals on CompoundList share this ring system.

Rings
3
Scaffold atoms
18
Chemicals
26
With full pages
8
Scaffold SMILES

O=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[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)c2[nH]c(Cc3ccccc3)nc2[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 26 of 26 chemicals

7-(2-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline chemical structure, C20H27N5O3, CAS 314-92-1
7-(2-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline
CAS 314-92-1C20H27N5O3
Bamifylline chemical structure, C20H27N5O3, CAS 2016-63-9
Bamifylline
CAS 2016-63-9C20H27N5O3
8-Benzylcaffeine chemical structure, C15H16N4O2, CAS 5426-88-0
8-Benzylcaffeine
CAS 5426-88-0C15H16N4O2
8-(p-Aminobenzyl)-caffeine chemical structure, C15H17N5O2, CAS 5426-89-1
8-(p-Aminobenzyl)-caffeine
CAS 5426-89-1C15H17N5O2
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1) chemical structure, C20H28ClN5O3, CAS 20684-06-4
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CAS 20684-06-4C20H28ClN5O3
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione chemical structure, C14H14N4O2, CAS 2879-15-4
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CAS 2879-15-4C14H14N4O2
Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride chemical structure, C20H28ClN5O3, CAS 60452-14-4
Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
CAS 60452-14-4C20H28ClN5O3
AC 85 chemical structure, C18H23N5O3, CAS 80296-66-8
AC 85
CAS 80296-66-8C18H23N5O3
AC 119 chemical structure, C18H23N5O2, CAS 80296-67-9
AC 119
CAS 80296-67-9C18H23N5O2
AC 155 chemical structure, C16H19N5O2, CAS 80296-68-0
AC 155
CAS 80296-68-0C16H19N5O2
7-Chloroethyl-8-benzyltheophylline chemical structure, C16H17ClN4O2, CAS 81781-90-0
7-Chloroethyl-8-benzyltheophylline
CAS 81781-90-0C16H17ClN4O2
Mdl 102234 chemical structure, C20H26N4O2, CAS 137766-81-5
Mdl 102234
CAS 137766-81-5C20H26N4O2
N-(4-((1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)acetamide chemical structure, C16H17N5O3, CAS 5429-45-8
N-(4-((1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)acetamide
CAS 5429-45-8C16H17N5O3
8-Benzyl-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C16H18N4O2, CAS 5442-25-1
8-Benzyl-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS 5442-25-1C16H18N4O2
8-Benzyl-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C16H18N4O3, CAS 6329-79-9
8-Benzyl-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS 6329-79-9C16H18N4O3
8-(4-Aminobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C14H15N5O2, CAS 6937-57-1
8-(4-Aminobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS 6937-57-1C14H15N5O2
8-Benzyl-3-[2-(dimethylamino)ethyl]-1-ethyl-7H-purine-2,6-dione chemical structure, C18H23N5O2, CAS 31542-58-2
8-Benzyl-3-[2-(dimethylamino)ethyl]-1-ethyl-7H-purine-2,6-dione
CAS 31542-58-2C18H23N5O2
8-(3,4-Dimethoxybenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione chemical structure, C16H18N4O4, CAS 7255-91-6
8-(3,4-Dimethoxybenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CAS 7255-91-6C16H18N4O4
8-Benzyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C14H14N4O2, CAS 7145-53-1
8-Benzyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS 7145-53-1C14H14N4O2
8-[Methoxy(phenyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C15H16N4O3, CAS 7145-54-2
8-[Methoxy(phenyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS 7145-54-2C15H16N4O3
1-Allyl-3-butyl-8-(N-acetyl-4-aminobenzyl)-xanthine chemical structure, C21H25N5O3, CAS 628279-02-7
1-Allyl-3-butyl-8-(N-acetyl-4-aminobenzyl)-xanthine
CAS 628279-02-7C21H25N5O3
2,3,6,7-Tetrahydro-1,3-dimethyl-8-((4-chlorophenyl)methyl)-1H-purine-2,6-dione chemical structure, C14H13ClN4O2, CAS 109286-41-1
2,3,6,7-Tetrahydro-1,3-dimethyl-8-((4-chlorophenyl)methyl)-1H-purine-2,6-dione
CAS 109286-41-1C14H13ClN4O2
Theophylline, 8-(o-nitrobenzyl)- chemical structure, C14H13N5O4, CAS 73908-81-3
Theophylline, 8-(o-nitrobenzyl)-
CAS 73908-81-3C14H13N5O4
8-Benzyl-1-methyl-3,7-dihydropurine-2,6-dione chemical structure, C13H12N4O2, CAS 61080-63-5
8-Benzyl-1-methyl-3,7-dihydropurine-2,6-dione
CAS 61080-63-5C13H12N4O2