Molecule card · MolClass #50549
17510047
17510047: 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
- 17510047Mitochondrial Fusion · compound_name
- MolClass ID
- 50549
- InChIKey
- MAGRYKCIBXUZJH-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c2cc(nc(NCc1cccs1)n2)c3ccccc3
- Standard InChI
- InChI=1S/C16H12F3N3S/c17-16(18,19)14-9-13(11-5-2-1-3-6-11)21-15(22-14)20-10-12-7-4-8-23-12/h1-9H,10H2,(H,20,21,22)
- Stored Murcko scaffold
- n1ccc(nc1NCc2sccc2)-c3ccccc3
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.
- 17510093#50565
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.918
- 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 · 17510047