Molecule card · MolClass #48815
4251603
4251603: 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
- 4251603Mitochondrial Fusion · compound_name
- MolClass ID
- 48815
- InChIKey
- XQXLXWLYGRSXNT-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)NC(=O)COc2nsnc2N3CCOCC3
- Standard InChI
- InChI=1S/C16H18N4O4S/c1-11(21)12-3-2-4-13(9-12)17-14(22)10-24-16-15(18-25-19-16)20-5-7-23-8-6-20/h2-4,9H,5-8,10H2,1H3,(H,17,22)
- Stored Murcko scaffold
- n1snc(c1OC[CH]Nc2ccccc2)N3CCOCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.65
- 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 · 4251603