Molecule card · MolClass #47646
4262947
4262947: 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
- 4262947Mitochondrial Fusion · compound_name
- MolClass ID
- 47646
- InChIKey
- KWJIIWNIEIVNRS-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCC(CC1)C(=O)Nc2cc(ccc2(O))Cl
- Standard InChI
- InChI=1S/C14H19ClN2O4S/c1-2-22(20,21)17-7-5-10(6-8-17)14(19)16-12-9-11(15)3-4-13(12)18/h3-4,9-10,18H,2,5-8H2,1H3,(H,16,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CCNCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.932
- 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 · 4262947