Molecule card · MolClass #28515
47204733
47204733: 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
- 47204733Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28515
- InChIKey
- JBWXXCYHDDKJIA-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(cc3(c2nc1ccccc1n2(C)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H12N4O2/c1-15-8-9(17(18)19)7-12(15)13-14-10-5-3-4-6-11(10)16(13)2/h3-8H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccc[nH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.905
- 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 · 47204733