Structure of molecule 1492

Molecule card · MolClass #1492

Danazol

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

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
DanazolFlucanozole Synergizer · compound_name
HMDB02835Metabolite Likeness · compound_name
103543149Liver Toxcicity · compound_name
49648394Antifungal Pump Inhibitors · compound_name
MolClass ID
1492
InChIKey
POZRVZJJTULAOH-LHZXLZLDSA-N
Canonical SMILES
C#CC3(O)(CCC2C4CCC1=Cc5oncc5(CC1(C)C4(CCC23(C))))
Standard InChI
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
Stored Murcko scaffold
n1oc2C=C3CCC4C(CCC5CCCC54)C3Cc2c1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
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
46.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
337.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.55
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 · Danazol

  • Metabolite Likeness

    Dataset #15 · HMDB02835

  • Liver Toxcicity

    Dataset #17 · 103543149

  • Antifungal Pump Inhibitors

    Dataset #18 · 49648394