Molecule card · MolClass #50797
17432034
17432034: 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
- 17432034Mitochondrial Fusion · compound_name
- MolClass ID
- 50797
- InChIKey
- KHKKXPVULHEMJH-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(CCc2nnc(n2(c1ccccc1))SCC(=O)Nc3cc(ccc3Cl)Cl)o4
- Standard InChI
- InChI=1S/C23H20Cl2N4O2S/c1-15-7-9-18(31-15)10-12-21-27-28-23(29(21)17-5-3-2-4-6-17)32-14-22(30)26-20-13-16(24)8-11-19(20)25/h2-9,11,13H,10,12,14H2,1H3,(H,26,30)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]Nc2ccccc2)-c3ccccc3)CCc4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.255
- 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 · 17432034