Molecule card · MolClass #50357
17514808
17514808: 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
- 17514808Mitochondrial Fusion · compound_name
- MolClass ID
- 50357
- InChIKey
- YAIYZBXJEQCEIX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N(CCCO)CC(O)CON=C3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C26H28N2O5S/c1-19-11-13-21(14-12-19)34(31,32)28(15-6-16-29)17-20(30)18-33-27-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-14,20,29-30H,6,15-18H2,1H3
- Stored Murcko scaffold
- N(OCCCNSc1ccccc1)=C2c3ccccc3-c4ccccc24
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.578 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.646
- 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 · 17514808