Molecule card · MolClass #47226
17387423
17387423: 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
- 17387423Mitochondrial Fusion · compound_name
- MolClass ID
- 47226
- InChIKey
- RQZZBHZCLSRMDQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3c(Cn2nc(cc2(C))C(F)(F)F)nnc3S
- Standard InChI
- InChI=1S/C15H14F3N5S/c1-9-3-5-11(6-4-9)23-13(19-20-14(23)24)8-22-10(2)7-12(21-22)15(16,17)18/h3-7H,8H2,1-2H3,(H,20,24)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)Cn3nccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.155
- 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 · 17387423