CompoundList
Sign in
Murcko scaffold

Ring system with 6 rings and 38 atoms

17 chemicals on CompoundList share this ring system.

Rings
6
Scaffold atoms
38
Chemicals
17
With full pages
1
Scaffold SMILES

O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1

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=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1

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 17 of 17 chemicals

Entrectinib chemical structure, C31H34F2N6O2, CAS 1108743-60-7
Entrectinib
CAS 1108743-60-7C31H34F2N6O2
N-{5-[(3,5-Difluoro-phenyl)-hydroxy-methyl]-1H-indazol-3-yl}-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide chemical structure, C31H34F2N6O3, CAS 1108743-58-3
N-{5-[(3,5-Difluoro-phenyl)-hydroxy-methyl]-1H-indazol-3-yl}-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide
CAS 1108743-58-3C31H34F2N6O3
N-[5-[1-(3,5-Difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide chemical structure, C32H36F2N6O2, CAS 1108743-67-4
N-[5-[1-(3,5-Difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CAS 1108743-67-4C32H36F2N6O2
N-(5-(3-Fluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide chemical structure, C31H35FN6O2, CAS 1108743-89-0
N-(5-(3-Fluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
CAS 1108743-89-0C31H35FN6O2
N-(5-(2,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide chemical structure, C31H34F2N6O2, CAS 1108743-87-8
N-(5-(2,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
CAS 1108743-87-8C31H34F2N6O2
Entrectinib metabolite M5 chemical structure, C30H32F2N6O2, CAS 1108743-80-1
Entrectinib metabolite M5
CAS 1108743-80-1C30H32F2N6O2
N-(5-(5-Fluoro-2-methylbenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide chemical structure, C32H37FN6O2, CAS 1108743-88-9
N-(5-(5-Fluoro-2-methylbenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
CAS 1108743-88-9C32H37FN6O2
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]Benzamide chemical structure, C33H33F5N6O3, CAS 1108745-38-5
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]Benzamide
CAS 1108745-38-5C33H33F5N6O3
N-(5-Benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide chemical structure, C31H36N6O2, CAS 1108743-91-4
N-(5-Benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CAS 1108743-91-4C31H36N6O2
Ethyl 5-(3,5-difluorobenzyl)-3-({[4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)phenyl]carbonyl}amino)-1H-indazole-1-carboxylate chemical structure, C34H38F2N6O4, CAS 1108744-37-1
Ethyl 5-(3,5-difluorobenzyl)-3-({[4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)phenyl]carbonyl}amino)-1H-indazole-1-carboxylate
CAS 1108744-37-1C34H38F2N6O4
2-Methoxyethyl 5-[(3,5-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate chemical structure, C35H40F2N6O5, CAS 1108747-03-0
2-Methoxyethyl 5-[(3,5-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CAS 1108747-03-0C35H40F2N6O5
tert-Butyl 4-[4-{[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]carbamoyl}-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]piperazine-1-carboxylate chemical structure, C35H40F2N6O4, CAS 1108747-00-7
tert-Butyl 4-[4-{[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]carbamoyl}-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]piperazine-1-carboxylate
CAS 1108747-00-7C35H40F2N6O4
Ethyl 5-[(3,5-difluorophenyl)methyl]-3-[[4-(4-ethoxycarbonylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate chemical structure, C36H40F2N6O6, CAS 1108747-04-1
Ethyl 5-[(3,5-difluorophenyl)methyl]-3-[[4-(4-ethoxycarbonylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CAS 1108747-04-1C36H40F2N6O6
Ethyl 5-(3,5-difluorobenzyl)-3-({[4-(piperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)phenyl]carbonyl}amino)-1H-indazole-1-carboxylate chemical structure, C33H36F2N6O4, CAS 1108747-01-8
Ethyl 5-(3,5-difluorobenzyl)-3-({[4-(piperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)phenyl]carbonyl}amino)-1H-indazole-1-carboxylate
CAS 1108747-01-8C33H36F2N6O4
1-Acetyloxyethyl 4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazine-1-carboxylate chemical structure, C35H38F2N6O6, CAS 1108747-02-9
1-Acetyloxyethyl 4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazine-1-carboxylate
CAS 1108747-02-9C35H38F2N6O6
Deuterated entrectinib chemical structure, C31H34F2N6O2, CAS 2251773-93-8
Deuterated entrectinib
CAS 2251773-93-8C31H34F2N6O2
Entrectinib-d8 chemical structure, C31H34F2N6O2, CAS 2251773-94-9
Entrectinib-d8
CAS 2251773-94-9C31H34F2N6O2