Molecule card · MolClass #33413
49647501
49647501: 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
- 49647501Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33413
- InChIKey
- Not recorded
- Canonical SMILES
- CCOc1ccccc1C4c6[nH]c2ccccc2c6(CC3C(=O)N(CC(=O)N34)C5CC5)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)C2c3[nH]c4ccccc4c3CC5[CH]N(C[CH]N52)C6CC6
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
- 4
- 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
- 65.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.137
- 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 · 49647501