Molecule card · MolClass #47504
24821805
24821805: 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
- 24821805Mitochondrial Fusion · compound_name
- MolClass ID
- 47504
- InChIKey
- DQIHYJNLNFGSJS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(NC(=O)c1cccc(c1)C(F)(F)F)c3ccsc23
- Standard InChI
- InChI=1S/C15H10F3NO2S/c16-15(17,18)9-3-1-2-8(6-9)14(21)19-11-7-12(20)13-10(11)4-5-22-13/h1-6,11H,7H2,(H,19,21)
- Stored Murcko scaffold
- s1ccc2c1[CH]CC2N[CH]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.
- 24818197#44249
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.679
- 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 · 24821805