Molecule card · MolClass #50893
17416119
17416119: 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
- 17416119Mitochondrial Fusion · compound_name
- MolClass ID
- 50893
- InChIKey
- KWVTYJDRHULCCW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(Cc1ccc(cc1)Br)Cc3nnc(n3(c2ccccc2))SCc4c(F)cccc4Cl
- Standard InChI
- InChI=1S/C23H18BrClFN3OS2/c24-17-11-9-16(10-12-17)14-32(30)15-22-27-28-23(29(22)18-5-2-1-3-6-18)31-13-19-20(25)7-4-8-21(19)26/h1-12H,13-15H2
- Stored Murcko scaffold
- n1nc(n(c1SCc2ccccc2)-c3ccccc3)CSCc4ccccc4
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.
- 17416047#50854
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 550.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.857
- 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 · 17416119