Molecule card · MolClass #43587
17508318
17508318: 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
- 17508318Mitochondrial Fusion · compound_name
- MolClass ID
- 43587
- InChIKey
- UDHSFHYANTUMDK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c3nn1c(nc(cc1C(F)(F)F)c2cccs2)c3Cl
- Standard InChI
- InChI=1S/C12H5ClF3N3O2S/c13-8-9(11(20)21)18-19-7(12(14,15)16)4-5(17-10(8)19)6-2-1-3-22-6/h1-4H,(H,20,21)
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-c3sccc3
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
- 4
- 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
- 95.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 17508318