Molecule card · MolClass #43396
851109
851109: 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
- 851109Mitochondrial Fusion · compound_name
- MolClass ID
- 43396
- InChIKey
- HKSAGEKKOQHWCI-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCCC(C1)c2nc(no2)c3cccc(c3)OC
- Standard InChI
- InChI=1S/C16H21N3O4S/c1-3-24(20,21)19-9-5-7-13(11-19)16-17-15(18-23-16)12-6-4-8-14(10-12)22-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CNCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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 · 851109