Molecule card · MolClass #33064
24819110
24819110: 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
- 24819110Antifungal Pump Inhibitors · compound_name24819110Mitochondrial Fusion · compound_name
- MolClass ID
- 33064
- InChIKey
- VZPDHWQSJUAYNW-IUXPMGMMSA-N
- Canonical SMILES
- ON=C1CC(NC(=O)C(F)(F)F)c2cc3OCOc3(cc12)
- Standard InChI
- InChI=1S/C12H9F3N2O4/c13-12(14,15)11(18)16-7-3-8(17-19)6-2-10-9(1-5(6)7)20-4-21-10/h1-2,7,19H,3-4H2,(H,16,18)/b17-8-
- Stored Murcko scaffold
- O1c2cc3[CH]CCc3cc2OC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.451
- 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 · 24819110
Mitochondrial Fusion
Dataset #19 · 24819110