Molecule card · MolClass #47035
17388589
17388589: 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
- 17388589Mitochondrial Fusion · compound_name
- MolClass ID
- 47035
- InChIKey
- JIYSYXAZIOQAGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(nn3(Cc2nnc(n2(c1ccc(cc1)Cl))S))C(F)(F)F
- Standard InChI
- InChI=1S/C14H11ClF3N5S/c1-8-6-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(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
- 373.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.34
- 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 · 17388589