Molecule card · MolClass #33069
22401235
22401235: 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
- 22401235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33069
- InChIKey
- NWCCPXKNWSXKJM-LZYBPNLTSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=Nn2cnc1ccccc12))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H10N4O3/c19-14-6-5-11(18(20)21)7-10(14)8-16-17-9-15-12-3-1-2-4-13(12)17/h1-9,19H/b16-8+
- Stored Murcko scaffold
- n1cn(N=Cc2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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 · 22401235