Molecule card · MolClass #52111
4255682
4255682: 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
- 4255682Mitochondrial Fusion · compound_name
- MolClass ID
- 52111
- InChIKey
- CTGWINJZZRMVHV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2nnc(o2)SCC(=O)NCc3c(C)c(cc(C(C)C)c3(O))Cl
- Standard InChI
- InChI=1S/C22H24ClN3O4S/c1-12(2)15-9-17(23)13(3)16(20(15)28)10-24-19(27)11-31-22-26-25-21(30-22)14-7-5-6-8-18(14)29-4/h5-9,12,28H,10-11H2,1-4H3,(H,24,27)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]NCc2ccccc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.241
- 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 · 4255682