Molecule card · MolClass #47729
4246830
4246830: 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
- 4246830Mitochondrial Fusion · compound_name
- MolClass ID
- 47729
- InChIKey
- AYGNXWODYGPIQA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c2cn(nc2c3cccs3)c4ccccc4
- Standard InChI
- InChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)
- Stored Murcko scaffold
- n1c(-c2sccc2)c(cn1-c3ccccc3)C4N[CH]NCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.815
- 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 · 4246830