Molecule card · MolClass #34339
49679532
49679532: 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
- 49679532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34339
- InChIKey
- ZUWZJQHKYQJMDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)Nc2ccncc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-10-4-5-13-7-11(10)15(18)19/h1-7H,(H,13,14)(H,16,17)
- Stored Murcko scaffold
- n1ccc(cc1)Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.347
- 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 · 49679532