Molecule card · MolClass #44717
22400387
22400387: 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
- 22400387Mitochondrial Fusion · compound_name
- MolClass ID
- 44717
- InChIKey
- SWTLKIRMTPXUTI-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1nc2nc(cc(n2(n1))C(F)(F)F)c3cccs3
- Standard InChI
- InChI=1S/C12H7F3N4O2S/c1-21-10(20)9-17-11-16-6(7-3-2-4-22-7)5-8(12(13,14)15)19(11)18-9/h2-5H,1H3
- Stored Murcko scaffold
- n1cnn2ccc(nc12)-c3sccc3
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.
- 24790737#46054
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 97.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.047
- 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 · 22400387