Molecule card · MolClass #45504
14727745
14727745: 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
- 14727745Mitochondrial Fusion · compound_name
- MolClass ID
- 45504
- InChIKey
- HVCMDUJYSLSMKL-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(=O)C(C)N3c2cccc1cccc(c12)S3(=O)(=O)
- Standard InChI
- InChI=1S/C16H18N2O4S/c1-11(16(19)17-9-10-22-2)18-13-7-3-5-12-6-4-8-14(15(12)13)23(18,20)21/h3-8,11H,9-10H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- S1Nc2cccc3cccc1c32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 14727745