Molecule card · MolClass #47043
22402274
22402274: 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
- 22402274Mitochondrial Fusion · compound_name
- MolClass ID
- 47043
- InChIKey
- AYFVYAKQXFDYOE-OQLLNIDSSA-N
- Canonical SMILES
- O=C(NC(=Cc1cccs1)C(=O)NCc2ccco2)c3ccsc3
- Standard InChI
- InChI=1S/C17H14N2O3S2/c20-16(12-5-8-23-11-12)19-15(9-14-4-2-7-24-14)17(21)18-10-13-3-1-6-22-13/h1-9,11H,10H2,(H,18,21)(H,19,20)/b15-9+
- Stored Murcko scaffold
- o1cccc1CN[CH]C(=Cc2sccc2)N[CH]c3cscc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.819
- 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 · 22402274