Molecule card · MolClass #49999
22409489
22409489: 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
- 22409489Mitochondrial Fusion · compound_name
- MolClass ID
- 49999
- InChIKey
- RPACPATUCIVNSK-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(F)c(c1)C=2CSC(=NN=2)Nc3ccccc3(F)
- Standard InChI
- InChI=1S/C15H10F3N3S/c16-9-5-6-11(17)10(7-9)14-8-22-15(21-20-14)19-13-4-2-1-3-12(13)18/h1-7H,8H2,(H,19,21)
- Stored Murcko scaffold
- N=1N=C(c2ccccc2)CSC1Nc3ccccc3
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.
- 22406497#50078
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 62.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.933
- 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 · 22409489