Molecule card · MolClass #47984
7971441
7971441: 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
- 7971441Mitochondrial Fusion · compound_name
- MolClass ID
- 47984
- InChIKey
- IQRGQAFWVJWPKE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2c3CS(=O)Cc3(nn2(c1cccc(c1)Cl))
- Standard InChI
- InChI=1S/C13H12ClN3O2S/c1-8(18)15-13-11-6-20(19)7-12(11)16-17(13)10-4-2-3-9(14)5-10/h2-5H,6-7H2,1H3,(H,15,18)
- Stored Murcko scaffold
- n1c2c(cn1-c3ccccc3)CSC2
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.
- 1175664#15692
- 4248972#28353
- 49677794#29617
- 49649222#33732
- CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1#151714
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.569
- 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 · 7971441