Molecule card · MolClass #33687
49669010
49669010: 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
- 49669010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33687
- InChIKey
- Not recorded
- Canonical SMILES
- COc1cccc(c1)C2CC(=O)c3c(C)c([nH]c3(C2))C(=O)OC
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]c3cc[nH]c3C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.396
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49669010