Molecule card · MolClass #50366
17514587
17514587: 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
- 17514587Mitochondrial Fusion · compound_name
- MolClass ID
- 50366
- InChIKey
- VOIXRUSNBUGMIJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)C(C(=O)C(F)(F)F)c3cc(NS(=O)(=O)c1ccc2ccccc2(c1))c4ccccc4(c3(O))
- Standard InChI
- InChI=1S/C27H22F3NO6S/c1-15(2)37-26(34)23(25(33)27(28,29)30)21-14-22(19-9-5-6-10-20(19)24(21)32)31-38(35,36)18-12-11-16-7-3-4-8-17(16)13-18/h3-15,23,31-32H,1-2H3
- Stored Murcko scaffold
- S(Nc1cccc2ccccc21)c3ccc4ccccc4c3
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
- 7
- 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
- 118.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 545.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.355
- 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 · 17514587