Molecule card · MolClass #45548
17411188
17411188: 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
- 17411188Mitochondrial Fusion · compound_name
- MolClass ID
- 45548
- InChIKey
- JBNGSZRZEONQGV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C14H17ClN2O5S/c1-2-22-13(18)9-11-14(19)16-7-8-17(11)23(20,21)12-6-4-3-5-10(12)15/h3-6,11H,2,7-9H2,1H3,(H,16,19)
- Stored Murcko scaffold
- S(c1ccccc1)N2C[CH]NCC2
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.
- 17411516#45250
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.081
- 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 · 17411188