Molecule card · MolClass #29855
24821298
24821298: 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
- 24821298Antifungal Pump Inhibitors · compound_name24821298Mitochondrial Fusion · compound_name
- MolClass ID
- 29855
- InChIKey
- MBGXAKJQDDEYHD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1(CC1)S(=O)(=O)CCC(F)=C(F)F
- Standard InChI
- InChI=1S/C8H9F3O4S/c9-5(6(10)11)1-4-16(14,15)8(2-3-8)7(12)13/h1-4H2,(H,12,13)
- Stored Murcko scaffold
- C1CC1
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.
- LOPAC 00644#41
- LOPAC 00816#327
- 97-41-6#4189
- 10453-89-1#6847
- Cyclopropane#9106
- 5310956#9580
- HMDB03023#24305
- 49732002#29186
- Cl.NC1(CC1)C(O)=O#151980
- CC(C)=CC1C(CO)C1(C)C#155695
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.026
- 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 · 24821298
Mitochondrial Fusion
Dataset #19 · 24821298