Molecule card · MolClass #39110
4249889
4249889: 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
- 4249889Mitochondrial Fusion · compound_name
- MolClass ID
- 39110
- InChIKey
- YIRDTHLWXGZYPQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1CCN(CC1)C(=O)c2c3OCCOc3(cs2)
- Standard InChI
- InChI=1S/C13H15NO5S/c15-12(14-3-1-8(2-4-14)13(16)17)11-10-9(7-20-11)18-5-6-19-10/h7-8H,1-6H2,(H,16,17)
- Stored Murcko scaffold
- O1c2csc([CH]N3CCCCC3)c2OCC1
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.
- 4251053#33486
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.301
- 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 · 4249889