Molecule card · MolClass #1901
alpha-Santonin
alpha-Santonin: 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
- alpha-SantoninFlucanozole Synergizer · compound_name
- MolClass ID
- 1901
- InChIKey
- XJHDMGJURBVLLE-BOCCBSBMSA-N
- Canonical SMILES
- CC3C(=O)OC1C3(CCC2(C)(C=CC(=O)C(C)=C12))
- Standard InChI
- InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
- Stored Murcko scaffold
- O1[CH]CC2CCC3C=C[CH]C=C3C12
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.
- SANTONIN#2181
- 49670557#25920
- CC1C2CCC3(C)C=CC(=O)C(C)=C3C2OC1=O#155084
- CC1C2C(O)CC3(C)C=CC(=O)C(C)=C3C2(C)OC1=O#156365
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.045
- 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 · alpha-Santonin