Molecule card · MolClass #33799
47203122
47203122: 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
- 47203122Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33799
- InChIKey
- GAZQHIWBNGLJCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]1ccn(c1)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H14N3O3/c21-17(14-6-8-16(9-7-14)20(22)23)12-18-10-11-19(13-18)15-4-2-1-3-5-15/h1-11,13H,12H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2ccn(c2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.697
- 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 · 47203122