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Murcko scaffold

Xanthine scaffold

1,881 chemicals on CompoundList share this ring system.

Rings
2
Scaffold atoms
11
Chemicals
1,881
With full pages
411
Scaffold SMILES

O=c1[nH]c(=O)c2[nH]cnc2[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 scaffoldOpen the Xanthine page
Murcko scaffold O=c1[nH]c(=O)c2[nH]cnc2[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 48 of 1,881 chemicals

Xanthine chemical structure, C5H4N4O2, CAS 69-89-6
Xanthine
CAS 69-89-6C5H4N4O2
Isocaffeine chemical structure, C8H10N4O2, CAS 519-32-4
Isocaffeine
CAS 519-32-4C8H10N4O2
Enprofylline chemical structure, C8H10N4O2, CAS 41078-02-8
Enprofylline
CAS 41078-02-8C8H10N4O2
7-(2-Chloroethyl)theophylline chemical structure, C9H11ClN4O2, CAS 5878-61-5
7-(2-Chloroethyl)theophylline
CAS 5878-61-5C9H11ClN4O2
Etofylline chemical structure, C9H12N4O3, CAS 519-37-9
Etofylline
CAS 519-37-9C9H12N4O3
Theophylline chemical structure, C7H8N4O2, CAS 58-55-9
Theophylline
CAS 58-55-9C7H8N4O2
Caffeine chemical structure, C8H10N4O2, CAS 58-08-2
Caffeine
CAS 58-08-2C8H10N4O2
Denbufylline chemical structure, C16H24N4O3, CAS 57076-71-8
Denbufylline
CAS 57076-71-8C16H24N4O3
Diprophylline chemical structure, C10H14N4O4, CAS 479-18-5
Diprophylline
CAS 479-18-5C10H14N4O4
3-Isobutyl-1-methylxanthine chemical structure, C10H14N4O2, CAS 28822-58-4
3-Isobutyl-1-methylxanthine
CAS 28822-58-4C10H14N4O2
Paraxanthine chemical structure, C7H8N4O2, CAS 611-59-6
Paraxanthine
CAS 611-59-6C7H8N4O2
Pentoxifylline chemical structure, C13H18N4O3, CAS 6493-05-6
Pentoxifylline
CAS 6493-05-6C13H18N4O3
Propentofylline chemical structure, C15H22N4O3, CAS 55242-55-2
Propentofylline
CAS 55242-55-2C15H22N4O3
Proxyphylline chemical structure, C10H14N4O3, CAS 603-00-9
Proxyphylline
CAS 603-00-9C10H14N4O3
Theobromine chemical structure, C7H8N4O2, CAS 83-67-0
Theobromine
CAS 83-67-0C7H8N4O2
Xanthinol chemical structure, C13H21N5O4, CAS 2530-97-4
Xanthinol
CAS 2530-97-4C13H21N5O4
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione chemical structure, C11H17N5O2, CAS 519-30-2
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CAS 519-30-2C11H17N5O2
8-Chlorotheophylline chemical structure, C7H7ClN4O2, CAS 85-18-7
8-Chlorotheophylline
CAS 85-18-7C7H7ClN4O2
3,7-Dihydro-8-methoxy-1,3,7-trimethyl-1H-purine-2,6-dione chemical structure, C9H12N4O3, CAS 569-34-6
3,7-Dihydro-8-methoxy-1,3,7-trimethyl-1H-purine-2,6-dione
CAS 569-34-6C9H12N4O3
8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione chemical structure, C10H14N4O3, CAS 577-66-2
8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
CAS 577-66-2C10H14N4O3
Bromotheophylline chemical structure, C7H7BrN4O2, CAS 10381-75-6
Bromotheophylline
CAS 10381-75-6C7H7BrN4O2
8-Chlorocaffeine chemical structure, C8H9ClN4O2, CAS 4921-49-7
8-Chlorocaffeine
CAS 4921-49-7C8H9ClN4O2
8-(2-(Diethylamino)ethoxy)-caffeine chemical structure, C14H23N5O3, CAS 5426-72-2
8-(2-(Diethylamino)ethoxy)-caffeine
CAS 5426-72-2C14H23N5O3
3,7-Dimethylxanthine-1-methanecarboxylic acid chemical structure, C9H10N4O4, CAS 5614-56-2
3,7-Dimethylxanthine-1-methanecarboxylic acid
CAS 5614-56-2C9H10N4O4