Molecule card · MolClass #48097
17514433
17514433: 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
- 17514433Mitochondrial Fusion · compound_name
- MolClass ID
- 48097
- InChIKey
- RZRSTSDUVRZIPO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCc2ccco2)
- Standard InChI
- InChI=1S/C19H23N3O6S/c1-14-5-7-16(8-6-14)29(25,26)22-9-3-11-28-17(22)13-21-19(24)18(23)20-12-15-4-2-10-27-15/h2,4-8,10,17H,3,9,11-13H2,1H3,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- o1cccc1CN[CH][CH]NCC2OCCCN2Sc3ccccc3
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.
- 17514476#44359
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
- 126.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.768
- 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 · 17514433