Molecule card · MolClass #49829
24780223
24780223: 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
- 24780223Mitochondrial Fusion · compound_name
- MolClass ID
- 49829
- InChIKey
- UQBFFKRKCCVXCX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN(C)C(=O)CCc1nnc(o1)c2ccsc2
- Standard InChI
- InChI=1S/C14H17N3O4S/c1-3-20-13(19)8-17(2)12(18)5-4-11-15-16-14(21-11)10-6-7-22-9-10/h6-7,9H,3-5,8H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1)-c2cscc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 24780223