Molecule card · MolClass #50854
17416047
17416047: 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
- 17416047Mitochondrial Fusion · compound_name
- MolClass ID
- 50854
- InChIKey
- PIVRBTOKXKCQBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(Cc1ccc(cc1)Br)Cc3nnc(n3(c2ccccc2))SCc4ccc(cc4)Br
- Standard InChI
- InChI=1S/C23H19Br2N3OS2/c24-19-10-6-17(7-11-19)14-30-23-27-26-22(28(23)21-4-2-1-3-5-21)16-31(29)15-18-8-12-20(25)13-9-18/h1-13H,14-16H2
- 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.
- 17416119#50893
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
- 577.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.872
- 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 · 17416047