Molecule card · MolClass #48090
17514477
17514477: 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
- 17514477Mitochondrial Fusion · compound_name
- MolClass ID
- 48090
- InChIKey
- SCQMADNEAMOKTQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccs1)C(=O)NCC2OCCCN2S(=O)(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H20FN3O5S2/c19-13-4-6-15(7-5-13)29(25,26)22-8-2-9-27-16(22)12-21-18(24)17(23)20-11-14-3-1-10-28-14/h1,3-7,10,16H,2,8-9,11-12H2,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- O1CCCN(Sc2ccccc2)C1CN[CH][CH]NCc3sccc3
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
- 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
- 441.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.857
- 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 · 17514477