Molecule card · MolClass #50415
17514343
17514343: 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
- 17514343Mitochondrial Fusion · compound_name
- MolClass ID
- 50415
- InChIKey
- DUYBEPHGIQJOEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nc(c1cccs1)c(C(=O)C(F)(F)F)s2)c3ccccc3
- Standard InChI
- InChI=1S/C16H9F3N2O2S2/c17-16(18,19)13(22)12-11(10-7-4-8-24-10)20-15(25-12)21-14(23)9-5-2-1-3-6-9/h1-8H,(H,20,21,23)
- Stored Murcko scaffold
- n1c(scc1-c2sccc2)N[CH]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.
- 14743467#51455
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.092
- 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 · 17514343