Molecule card · MolClass #25762
865073
865073: 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
- 865073Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25762
- InChIKey
- JVIGYPHZSCSUTN-BOPFTXTBSA-O
- Canonical SMILES
- N#CC(C[n+]1cn(cn1)NC(=O)Nc2ccccc2)=NO
- Standard InChI
- InChI=1S/C12H11N7O2/c13-6-11(17-21)7-18-9-19(8-14-18)16-12(20)15-10-4-2-1-3-5-10/h1-5,8-9H,7H2,(H2-,15,16,20,21)/p+1/b17-11-
- Stored Murcko scaffold
- n1cn(c[nH+]1)N[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.076
- 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 · 865073