Molecule card · MolClass #31434
24822497
24822497: 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
- 24822497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31434
- InChIKey
- WMKHPQWIARYVKU-RIYZIHGNSA-N
- Canonical SMILES
- Oc2cccc(C=NNc1ccccc1[N+](=O)[O-])c2(O)
- Standard InChI
- InChI=1S/C13H11N3O4/c17-12-7-3-4-9(13(12)18)8-14-15-10-5-1-2-6-11(10)16(19)20/h1-8,15,17-18H/b14-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.44
- 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 · 24822497