Molecule card · MolClass #33384
49825136
49825136: 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
- 49825136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33384
- InChIKey
- Not recorded
- Canonical SMILES
- COc4ccc5[nH]c2c(CCN3C(=O)N(C(C)C(=O)NC1CCCC1)C(=O)C23(C))c5(c4)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CCN4[CH]N([CH]C34)C[CH]NC5CCCC5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 49825136