Molecule card · MolClass #47216
22411645
22411645: 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
- 22411645Mitochondrial Fusion · compound_name
- MolClass ID
- 47216
- InChIKey
- ZBBHWFCJRZXWTP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(nn3(Cc2nnc(n2(c1ccc(F)cc1))S))C(F)(F)F
- Standard InChI
- InChI=1S/C14H11F4N5S/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
- 357.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.879
- 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 · 22411645