Molecule card · MolClass #39529
24828349
24828349: 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
- 24828349Mitochondrial Fusion · compound_name
- MolClass ID
- 39529
- InChIKey
- GTLYGJKRSRTHQM-UHFFFAOYSA-N
- Canonical SMILES
- Nn1cc(nc1SCC(=O)NCC(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C13H13F3N4OS/c14-13(15,16)8-18-11(21)7-22-12-19-10(6-20(12)17)9-4-2-1-3-5-9/h1-6H,7-8,17H2,(H,18,21)
- Stored Murcko scaffold
- n1c[nH]cc1-c2ccccc2
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.
- 106232-36-4#4246
- 111380-08-6#4493
- 14953-63-0#8346
- 24825739#44407
- 24812901#44643
- 857098#46510
- 17401620#46923
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 24828349