Molecule card · MolClass #45129
843710
843710: 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
- 843710Mitochondrial Fusion · compound_name
- MolClass ID
- 45129
- InChIKey
- OXRRYKXYECAQSB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(c1ccccc1)C(C(=O)c2cccs2)C(O)(N3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H13F3N2O3S/c17-16(18,19)15(24)11(13(22)10-7-4-8-25-10)12(20-14(23)21-15)9-5-2-1-3-6-9/h1-8,11-12,24H,(H2,20,21,23)
- Stored Murcko scaffold
- s1cccc1[CH]C2CN[CH]NC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.575
- 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 · 843710