Molecule card · MolClass #44164
17410433
17410433: 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
- 17410433Mitochondrial Fusion · compound_name
- MolClass ID
- 44164
- InChIKey
- PEHRYNCHMWUNMS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2CSC(C(=O)OC)N2(C(=O)Nc1ccc(c(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C14H14Cl2N2O5S/c1-22-12(19)10-6-24-11(13(20)23-2)18(10)14(21)17-7-3-4-8(15)9(16)5-7/h3-5,10-11H,6H2,1-2H3,(H,17,21)
- Stored Murcko scaffold
- S1CN([CH]Nc2ccccc2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.317
- 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 · 17410433