103590439

Structure and identifiers

Imported compound names

103590439Liver Toxcicity · compound_name

MolClass ID

25191

InChIKey

OBZHEBDUNPOCJG-WBXJDKIVSA-N

Canonical SMILES

CC5(C)(C(CCC4(C)(C5(CCC2(C)(C4(C(=O)C=C1C3CC(C)(CCC3(C)(CCC12(C)))C(=O)O)))))OC(=O)CCC(=O)O)

Standard InChI

InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

Stored Murcko scaffold

C=1[CH]C2C(CCC3CCCCC32)C4C1C5CCCCC5CC4

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.

• Carbenoxolone disodium salt#1297
• 103525989#25241
• [Na+].[Na+].[O-]C(=O)CCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(CCC4(C)CCC23C)C([O-])=O)C1(C)C#155201
• CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1#155842
• CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1C)C(O)=O#156335

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

7

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

6

CDK 2.12 · 2026-08-19

Topological polar surface area

117.97 Ų

CDK 2.12 · 2026-08-19

Molecular weight

570.758 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.855

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103590439