Molecule card · MolClass #25350

103248073

103248073: 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: 103248073Liver Toxcicity · compound_name
MolClass ID: 25350
InChIKey: IXXHIXNUDRYZAV-KQUBQDEPSA-N
Canonical SMILES: CCC(O)(CC)C=CC=CC(C)C1CCC2(C)(C(CCCC12(C))=CC=C3CC(O)CC(O)C3(=C))
Standard InChI: InChI=1S/C31H48O3/c1-7-31(34,8-2)18-10-9-12-22(3)27-16-19-29(5)25(13-11-17-30(27,29)6)15-14-24-20-26(32)21-28(33)23(24)4/h9-10,12,14-15,18,22,26-28,32-34H,4,7-8,11,13,16-17,19-21H2,1-3,5-6H3/b12-9+,18-10+,24-14+,25-15-/t22-,26-,27?,28+,29+,30-/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
103207422#25378
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.712 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.437; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103248073