Molecule card · MolClass #51088
17410312
17410312: 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
- 17410312Mitochondrial Fusion · compound_name
- MolClass ID
- 51088
- InChIKey
- BYCSCXWCGCDDGM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Sc2cc(nc(n2)c3ccccn3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H12F3N3OS/c1-24-11-5-7-12(8-6-11)25-15-10-14(17(18,19)20)22-16(23-15)13-4-2-3-9-21-13/h2-10H,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ncccc2)Sc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.808
- 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 · 17410312