Molecule card · MolClass #8934

53-43-0

53-43-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103302695Liver Toxcicity · compound_name
MolClass ID: 8934
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Canonical SMILES: CC34(CCC2C(CC=C1CC(O)CCC12(C))C4(CCC3(=O)))
Standard InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Stored Murcko scaffold: C1=C2CCCCC2C3CCC4[CH]CCC4C3C1

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.

Dehydroisoandosterone 3-acetate#1923
53-43-0#3770
24867493#9367
16759247#9398
56322802#28000
JFD 01755#80483
CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1#155090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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.

Ames Categorization
Dataset #6 · 53-43-0
Liver Toxcicity
Dataset #17 · 103302695