103190607

Structure and identifiers

Imported compound names

103190607Liver Toxcicity · compound_name

MolClass ID

25398

InChIKey

FIAFUQMPZJWCLV-UHFFFAOYSA-N

Canonical SMILES

Cc6ccc(cc6(NC(=O)c1cccc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3cc(ccc3(C))C(=O)Nc4ccc(c5cc(cc(c45)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O))C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Standard InChI

InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)

Stored Murcko scaffold

c1ccc2c(c1)cccc2N[CH]c3cccc(c3)N[CH]c4cccc(c4)N[CH]Nc5cccc([CH]Nc6cccc([CH]Nc7cccc8ccccc87)c6)c5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

• LOPAC 00073#1100
• [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5C)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)c2c(c1)S([O-])(=O)=O)S([O-])(=O)=O#153604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

29

CDK 2.12 · 2026-08-19

Hydrogen bond donors

12

CDK 2.12 · 2026-08-19

Rotatable bonds

22

CDK 2.12 · 2026-08-19

Topological polar surface area

534.03 Ų

CDK 2.12 · 2026-08-19

Molecular weight

1297.288 g/mol

CDK 2.12 · 2026-08-19

XLogP

0.914

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103190607