Molecule card · MolClass #51378
14745023
14745023: 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
- 14745023Mitochondrial Fusion · compound_name
- MolClass ID
- 51378
- InChIKey
- IBLMEHPVYDRQPE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl)c(cc2Cl)Cl
- Standard InChI
- InChI=1S/C17H15Cl3N2O5S/c1-10-12(19)8-13(20)17(21-10)22-15(23)9-27-16(24)6-7-28(25,26)14-5-3-2-4-11(14)18/h2-5,8H,6-7,9H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]CCSc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.734
- 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 · 14745023