Molecule card · MolClass #42459
17410710
17410710: 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
- 17410710Mitochondrial Fusion · compound_name
- MolClass ID
- 42459
- InChIKey
- FABBPALZPRVRSG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)c2ccc(Cc1ncc(cc1Cl)C(F)(F)F)s2
- Standard InChI
- InChI=1S/C13H8Cl2F3NOS/c14-5-11(20)12-2-1-8(21-12)4-10-9(15)3-7(6-19-10)13(16,17)18/h1-3,6H,4-5H2
- Stored Murcko scaffold
- n1ccccc1Cc2sccc2
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.
- 14730268#49006
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.176 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.962
- 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 · 17410710