Molecule card · MolClass #25378

103207422

103207422: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103207422Liver Toxcicity · compound_name
MolClass ID: 25378
InChIKey: OFHCOWSQAMBJIW-PINDAQPOSA-N
Canonical SMILES: CC(C)CCCC(C)C1CCC2C(CCCC12(C))=CC=C3CC(O)CC(O)C3(=C)
Standard InChI: InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24?,25+,26+,27-/m1/s1
Stored Murcko scaffold: C(C=C1CCCC2CCCC12)=C3[CH]CCCC3

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.

Cholecalciferol#1530
Calciferol#1697
57333-96-7#3116
67-97-0#4910
57333-96-7#8472
100#11797
HMDB06228#24316
103248073#25350
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C#155304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.71; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103207422