Molecule card · MolClass #35074
17505809
17505809: 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
- 17505809Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35074
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1cc(ccc1c3[nH]ncc3(c2ccc(cc2)Cl))OCc4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(-c2ccccc2)c([nH]1)-c3ccc(OCc4ccccc4)cc3
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.
- 17505809#50649
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.336
- 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 · 17505809