Molecule card · MolClass #1923

Dehydroisoandosterone 3-acetate

Dehydroisoandosterone 3-acetate: 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: Dehydroisoandosterone 3-acetateFlucanozole Synergizer · compound_name
MolClass ID: 1923
InChIKey: NCMZQTLCXHGLOK-ZKHIMWLXSA-N
Canonical SMILES: CC(=O)OC4CCC2(C)(C(=CCC1C3CCC(=O)C3(C)(CCC12))C4)
Standard InChI: InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/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.

53-43-0#3770
53-43-0#8934
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.775; 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.

Flucanozole Synergizer
Dataset #3 · Dehydroisoandosterone 3-acetate