Molecule card · MolClass #31225
14733217
14733217: 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
- 14733217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31225
- InChIKey
- AGNLZFBMWFJTJS-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cn(cn1)c2nc(cc(n2)C(F)(F)F)c3ccco3
- Standard InChI
- InChI=1S/C12H6F3N5O3/c13-12(14,15)9-4-7(8-2-1-3-23-8)17-11(18-9)19-5-10(16-6-19)20(21)22/h1-6H
- Stored Murcko scaffold
- n1ccn(c1)-c2nccc(n2)-c3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 14733217