Molecule card · MolClass #47372
4249782
4249782: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4249782Mitochondrial Fusion · compound_name
- MolClass ID
- 47372
- InChIKey
- CZASMHQTKYIEIG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2ccc(CS(=O)(=O)c1cccc(c1)C(F)(F)F)o2
- Standard InChI
- InChI=1S/C13H9F3O5S/c14-13(15,16)8-2-1-3-10(6-8)22(19,20)7-9-4-5-11(21-9)12(17)18/h1-6H,7H2,(H,17,18)
- Stored Murcko scaffold
- o1cccc1CSc2ccccc2
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.
- ZINC11951914#23549
- 49668508#34199
- 14733162#45957
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
- 92.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.238
- 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.
Mitochondrial Fusion
Dataset #19 · 4249782