Molecule card · MolClass #40263
3712499
3712499: 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
- 3712499Mitochondrial Fusion · compound_name
- MolClass ID
- 40263
- InChIKey
- YVIWUNMKCOPXSY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1cccc(c1)CSc2cccc[n+]2([O-])
- Standard InChI
- InChI=1S/C14H16N2O3S2/c1-15(2)21(18,19)13-7-5-6-12(10-13)11-20-14-8-3-4-9-16(14)17/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- S(c1cccc[nH+]1)Cc2ccccc2
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
- 3
- 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
- 98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 3712499