103525989

Structure and identifiers

Imported compound names

103525989Liver Toxcicity · compound_name

MolClass ID

25241

InChIKey

MPDGHEJMBKOTSU-YKLVYJNSSA-N

Canonical SMILES

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

Standard InChI

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/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
• 103590439#25191
• [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

4

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

1

CDK 2.12 · 2026-08-19

Topological polar surface area

74.6 Ų

CDK 2.12 · 2026-08-19

Molecular weight

470.685 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.745

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103525989