Molecule card · MolClass #34854
22410094
22410094: 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
- 22410094Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34854
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1ccccc1c3[nH]nc(O)c3(C(C[N+](=O)[O-])c2ccccc2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c([nH]1)-c2ccccc2)Cc3ccccc3
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.
- 17514474#45147
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.16
- 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 · 22410094