Molecule card · MolClass #42318
4245069
4245069: 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
- 4245069Mitochondrial Fusion · compound_name
- MolClass ID
- 42318
- InChIKey
- XHOULTDWDCXAOM-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCCC(C1)C(=O)NC2CCCC2
- Standard InChI
- InChI=1S/C13H24N2O3S/c1-2-19(17,18)15-9-5-6-11(10-15)13(16)14-12-7-3-4-8-12/h11-12H,2-10H2,1H3,(H,14,16)
- Stored Murcko scaffold
- [CH](NC1CCCC1)C2CNCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.98
- 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 · 4245069