Molecule card · MolClass #32279
47202553
47202553: 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
- 47202553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32279
- InChIKey
- XNYWTMBGDIUXJM-UHFFFAOYSA-O
- Canonical SMILES
- NC(=O)c2ccc(C=NO)[n+](Cc1ccccc1)c2
- Standard InChI
- InChI=1S/C14H13N3O2/c15-14(18)12-6-7-13(8-16-19)17(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,15,18)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.855
- 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 · 47202553