Molecule card · MolClass #32043
3717083
3717083: 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
- 3717083Antifungal Pump Inhibitors · compound_name3717083Mitochondrial Fusion · compound_name
- MolClass ID
- 32043
- InChIKey
- PGEUKBIMRDIPOG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c2cccs2
- Standard InChI
- InChI=1S/C12H13F3N2O4S/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)
- Stored Murcko scaffold
- s1cccc1C2N[CH]NCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.34
- 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 · 3717083
Mitochondrial Fusion
Dataset #19 · 3717083