Molecule card · MolClass #30613
49646962
49646962: 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
- 49646962Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30613
- InChIKey
- RIUSHQQEYWLWDR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(Oc1ccc(cc1)[N+](=O)[O-])c3ccccc23
- Standard InChI
- InChI=1S/C15H11N3O3/c1-10-13-4-2-3-5-14(13)15(17-16-10)21-12-8-6-11(7-9-12)18(19)20/h2-9H,1H3
- Stored Murcko scaffold
- n1nc(Oc2ccccc2)c3ccccc3c1
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.
- 856326#48299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.622
- 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 · 49646962