Molecule card · MolClass #42632
4242263
4242263: 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
- 4242263Mitochondrial Fusion · compound_name
- MolClass ID
- 42632
- InChIKey
- BKLPTBXEHVJKSQ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(s1)S(=O)(=O)NCc2cn3ccccc3(n2)
- Standard InChI
- InChI=1S/C14H15N3O2S2/c1-2-12-6-7-14(20-12)21(18,19)15-9-11-10-17-8-4-3-5-13(17)16-11/h3-8,10,15H,2,9H2,1H3
- Stored Murcko scaffold
- n1c2ccccn2cc1CNSc3sccc3
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.
- 24816803#28517
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.122
- 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 · 4242263