Molecule card · MolClass #45037
17515508
17515508: 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
- 17515508Mitochondrial Fusion · compound_name
- MolClass ID
- 45037
- InChIKey
- KEWKQMPBIYUBQU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C(=O)NCC2OCCN2S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C17H19N3O5S2/c21-16(18-11-13-5-2-1-3-6-13)17(22)19-12-14-20(8-9-25-14)27(23,24)15-7-4-10-26-15/h1-7,10,14H,8-9,11-12H2,(H,18,21)(H,19,22)
- Stored Murcko scaffold
- O1CCN(Sc2sccc2)C1CN[CH][CH]NCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 141.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.338
- 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 · 17515508