Molecule card · MolClass #25886
49648018
49648018: 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
- 49648018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25886
- InChIKey
- FNURXHXXCLPBFS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3C(=O)N(O)c2ccccc2[N+]=3([O-])
- Standard InChI
- InChI=1S/C15H12N2O3/c1-10-6-8-11(9-7-10)14-15(18)17(20)13-5-3-2-4-12(13)16(14)19/h2-9,20H,1H3
- Stored Murcko scaffold
- n1cc([nH+]c2ccccc12)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 49648018