Molecule card · MolClass #36985
4246080
4246080: 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
- 4246080Mitochondrial Fusion · compound_name
- MolClass ID
- 36985
- InChIKey
- HJEZOROETXMPNW-UHFFFAOYSA-N
- Canonical SMILES
- CCCCS(=O)(=O)NC1=NCN(CCO)CN1
- Standard InChI
- InChI=1S/C9H20N4O3S/c1-2-3-6-17(15,16)12-9-10-7-13(4-5-14)8-11-9/h14H,2-8H2,1H3,(H2,10,11,12)
- Stored Murcko scaffold
- N1=CNCNC1
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.
- 846242#25855
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.027
- 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 · 4246080