Molecule card · MolClass #42959
4254953
4254953: 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
- 4254953Mitochondrial Fusion · compound_name
- MolClass ID
- 42959
- InChIKey
- UJSMHXSHJORSNH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Cc1ccccc1)N2CCN(CC2)C3Cc4ccccc4(C3)
- Standard InChI
- InChI=1S/C20H24N2O2S/c23-25(24,16-17-6-2-1-3-7-17)22-12-10-21(11-13-22)20-14-18-8-4-5-9-19(18)15-20/h1-9,20H,10-16H2
- Stored Murcko scaffold
- S(N1CCN(CC1)C2Cc3ccccc3C2)Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.496
- 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 · 4254953