Molecule card · MolClass #25515
856349
856349: 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
- 856349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25515
- InChIKey
- RZHOEAGQLCOHEV-XVNBXDOJSA-N
- Canonical SMILES
- CC1(C)(N=C(C=NO)C=[N+]1([O-]))
- Standard InChI
- InChI=1S/C6H9N3O2/c1-6(2)8-5(3-7-10)4-9(6)11/h3-4,10H,1-2H3/b7-3+
- Stored Murcko scaffold
- N1=CC=[NH+]C1
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.
No other molecules currently have this stored scaffold.
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
- 71.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 155.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.292
- 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 · 856349