Molecule card · MolClass #37541
4244446
4244446: 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
- 4244446Mitochondrial Fusion · compound_name
- MolClass ID
- 37541
- InChIKey
- MIFUITDIBAETSX-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(CC1(CCCCCCC12)N3CCOCC3)
- Standard InChI
- InChI=1S/C13H23NO3S/c15-18(16)11-13(14-7-9-17-10-8-14)6-4-2-1-3-5-12(13)18/h12H,1-11H2
- Stored Murcko scaffold
- O1CCN(CC1)C23CSC3CCCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.468
- 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 · 4244446