Molecule card · MolClass #52240
3716201
3716201: 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
- 3716201Mitochondrial Fusion · compound_name
- MolClass ID
- 52240
- InChIKey
- DEQWWOJJTAHLQN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2cc(Cl)sc2Cl)c3cccs3
- Standard InChI
- InChI=1S/C12H6Cl2N2OS3/c13-9-4-6(10(14)20-9)7-5-19-12(15-7)16-11(17)8-2-1-3-18-8/h1-5H,(H,15,16,17)
- Stored Murcko scaffold
- n1c(scc1-c2cscc2)N[CH]c3sccc3
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.74
- 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 · 3716201