Molecule card · MolClass #35475
860235
860235: 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
- 860235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35475
- InChIKey
- OHFQDERPENOZNC-SDNWHVSQSA-N
- Canonical SMILES
- CC(Cc1ccccc1)[N+]=2[C-]C(=NC(N)=O)ON=2
- Standard InChI
- InChI=1S/C12H14N4O2/c1-9(7-10-5-3-2-4-6-10)16-8-11(18-15-16)14-12(13)17/h2-6,8-9H,7H2,1H3,(H2,13,17)/b14-11+
- Stored Murcko scaffold
- N=1O[CH][CH-][N+]1CCc2ccccc2
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.
- 4246916#33049
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.551
- 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 · 860235