Molecule card · MolClass #33151
24806429
24806429: 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
- 24806429Antifungal Pump Inhibitors · compound_name24806429Mitochondrial Fusion · compound_name
- MolClass ID
- 33151
- InChIKey
- VOCPTPDKMCHFFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccccc1c3nc(NC(=O)C(F)(F)F)nn23
- Standard InChI
- InChI=1S/C12H8F3N5O/c1-6-16-8-5-3-2-4-7(8)9-17-11(19-20(6)9)18-10(21)12(13,14)15/h2-5H,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1cnn2cnc3ccccc3c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.788
- 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 · 24806429
Mitochondrial Fusion
Dataset #19 · 24806429