Molecule card · MolClass #2328

ANDROSTA-1,4-DIEN-3,17-DIONE

ANDROSTA-1,4-DIEN-3,17-DIONE: 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: ANDROSTA-1,4-DIEN-3,17-DIONECompound accumulation in C. elegans · compound_name
MolClass ID: 2328
InChIKey: LUJVUUWNAPIQQI-WFZCBACDSA-N
Canonical SMILES: CC34(CCC2C(CCC1=CC(=O)C=CC12(C))C4(CCC3(=O)))
Standard InChI: InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2CCC4[CH]CCC43

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.

96301-34-7#7354
CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O#151932

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.496; 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.

Compound accumulation in C. elegans
Dataset #4 · -11.2450340305814