Molecule card · MolClass #49974
22410882
22410882: 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
- 22410882Mitochondrial Fusion · compound_name
- MolClass ID
- 49974
- InChIKey
- XWAUCQGRYNYIOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)Nc4ccccc4(C(=O)Nc2nc(cs2)c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C23H18FN3O3S2/c1-15-6-12-18(13-7-15)32(29,30)27-20-5-3-2-4-19(20)22(28)26-23-25-21(14-31-23)16-8-10-17(24)11-9-16/h2-14,27H,1H3,(H,25,26,28)
- 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
- 467.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.549
- 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 · 22410882