Molecule card · MolClass #33692
4240864
4240864: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4240864Antifungal Pump Inhibitors · compound_name4240864Mitochondrial Fusion · compound_name
- MolClass ID
- 33692
- InChIKey
- IDYALEAGQGDBRT-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c2nnn(Cc1ccccc1)c2(NC(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C13H12F3N5O2/c1-17-11(22)9-10(18-12(23)13(14,15)16)21(20-19-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23)
- Stored Murcko scaffold
- n1nn(cc1)Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.962
- 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 · 4240864
Mitochondrial Fusion
Dataset #19 · 4240864