103511436

Structure and identifiers

Imported compound names

103511436Liver Toxcicity · compound_name

MolClass ID

25247

InChIKey

IECPWNUMDGFDKC-MZJAQBGESA-N

Canonical SMILES

CC(C)=CCCC(C(=O)O)=C4C(CC2(C)(C4(CC(O)C1C3(C)(CCC(O)C(C)C3(CCC12(C))))))OC(C)=O

Standard InChI

InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

Stored Murcko scaffold

[CH]1CCC2C1CCC3C4CCCCC4CCC23

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 00697#106
• LOPAC 00906#480
• Androsterone#1632
• Epiandrosterone#1638
• Fusidic acid sodium salt#1713
• 3-alpha-Hydroxy-5-beta-androstan-17-one#1844
• 24867471#9372
• 23695850#9385
• 3058740#11971
• 742#18141
• HMDB05886#24172
• 57264374#32853
• [Na+].[O-]C(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(C)=O#153947
• CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1#155556
• CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O#155772
• [Na+].[O-]S(=O)(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2=O)C1#155920
• CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=O#156247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

6

CDK 2.12 · 2026-08-19

Hydrogen bond donors

3

CDK 2.12 · 2026-08-19

Rotatable bonds

6

CDK 2.12 · 2026-08-19

Topological polar surface area

104.06 Ų

CDK 2.12 · 2026-08-19

Molecular weight

516.71 g/mol

CDK 2.12 · 2026-08-19

XLogP

5.904

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103511436