Molecule card · MolClass #41454
17411042
17411042: 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
- 17411042Mitochondrial Fusion · compound_name
- MolClass ID
- 41454
- InChIKey
- UZISXOAOEYHJHI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)OCc1c(nn(C)c1Sc2ccc(F)cc2)C(F)(F)F
- Standard InChI
- InChI=1S/C15H14F4N2O2S/c1-3-12(22)23-8-11-13(15(17,18)19)20-21(2)14(11)24-10-6-4-9(16)5-7-10/h4-7H,3,8H2,1-2H3
- Stored Murcko scaffold
- n1ccc(Sc2ccccc2)[nH]1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.98
- 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 · 17411042