Molecule card · MolClass #32638
22404246
22404246: 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
- 22404246Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32638
- InChIKey
- NVMWNTGQCMINIU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1n2cccc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H10N2O3/c1-16-11-5-4-9(13(14)15)8-10(11)12-6-2-3-7-12/h2-8H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.496
- 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 · 22404246