Molecule card · MolClass #1962
Epitiostanol
Epitiostanol: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- EpitiostanolFlucanozole Synergizer · compound_name
- MolClass ID
- 1962
- InChIKey
- OBMLHUPNRURLOK-SRHOXBKMSA-N
- Canonical SMILES
- CC45(CCC2C(CCC1CC3C(CC12(C))S3)C5(CCC4(O)))
- Standard InChI
- InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15?,16?,17-,18-,19-/m0/s1
- Stored Murcko scaffold
- S1C2CC3CCC4C5CCCC5CCC4C3CC12
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
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.519
- 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 · Epitiostanol