Molecule card · MolClass #43628
4244311
4244311: 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
- 4244311Mitochondrial Fusion · compound_name
- MolClass ID
- 43628
- InChIKey
- OIHKLMJJAUUSMI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)NC(Nc1nc(cs1)C2CC2)(C(=O)OCC)C(F)(F)F
- Standard InChI
- InChI=1S/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23)
- Stored Murcko scaffold
- n1cscc1C2CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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 · 4244311