Molecule card · MolClass #49971
22410682
22410682: 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
- 22410682Mitochondrial Fusion · compound_name
- MolClass ID
- 49971
- InChIKey
- CBETYIIGANGMOI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccc2)c4ccccc4(NS(=O)(=O)c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C22H16FN3O3S2/c23-16-10-12-17(13-11-16)31(28,29)26-19-9-5-4-8-18(19)21(27)25-22-24-20(14-30-22)15-6-2-1-3-7-15/h1-14,26H,(H,24,25,27)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]c3ccccc3NSc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.112
- 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 · 22410682