Molecule card · MolClass #46386
22404634
22404634: 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
- 22404634Mitochondrial Fusion · compound_name
- MolClass ID
- 46386
- InChIKey
- COKQJJWRZPSSLN-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1S)c2nn(C)cc2Cl
- Standard InChI
- InChI=1S/C8H10ClN5S/c1-3-14-7(10-11-8(14)15)6-5(9)4-13(2)12-6/h4H,3H2,1-2H3,(H,11,15)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2n[nH]cc2
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.
- 26671389#29892
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.718 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.187
- 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 · 22404634