Molecule card · MolClass #45605
22408333
22408333: 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
- 22408333Mitochondrial Fusion · compound_name
- MolClass ID
- 45605
- InChIKey
- YENPLWYCKDTDHC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=NCCS1)c3c(c2c(cc(cc2s3)Cl)Cl)Cl
- Standard InChI
- InChI=1S/C12H7Cl3N2OS2/c13-5-3-6(14)8-7(4-5)20-10(9(8)15)11(18)17-12-16-1-2-19-12/h3-4H,1-2H2,(H,16,17,18)
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]c2sc3ccccc3c2
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.
- 2062167#17225
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.967
- 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 · 22408333