Molecule card · MolClass #44835
14733020
14733020: 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
- 14733020Mitochondrial Fusion · compound_name
- MolClass ID
- 44835
- InChIKey
- DDQKQPTVNGRSNK-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(nc(O)n2(c1ccc(cc1)OC(F)(F)F))C(C)S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C21H21F3N2O4S/c1-4-18-19(14(3)31(28,29)17-11-5-13(2)6-12-17)25-20(27)26(18)15-7-9-16(10-8-15)30-21(22,23)24/h5-12,14H,4H2,1-3H3,(H,25,27)
- Stored Murcko scaffold
- n1cn(cc1CSc2ccccc2)-c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.594
- 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 · 14733020