Molecule card · MolClass #46711
17515525
17515525: 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
- 17515525Mitochondrial Fusion · compound_name
- MolClass ID
- 46711
- InChIKey
- AVODCMVUFHMDKW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(F)cc1)C(=O)NCC2OCCN2S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C17H18FN3O5S2/c18-13-5-3-12(4-6-13)10-19-16(22)17(23)20-11-14-21(7-8-26-14)28(24,25)15-2-1-9-27-15/h1-6,9,14H,7-8,10-11H2,(H,19,22)(H,20,23)
- 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
- 427.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.499
- 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 · 17515525