Molecule card · MolClass #28497
17386714
17386714: 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
- 17386714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28497
- InChIKey
- WMWFFUGLRGZFCK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)n3cnc2cc(ccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H10N4O2/c14-9-1-3-10(4-2-9)16-8-15-12-7-11(17(18)19)5-6-13(12)16/h1-8H,14H2
- Stored Murcko scaffold
- n1cn(-c2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.262
- 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 · 17386714