Molecule card · MolClass #40821
24787270
24787270: 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
- 24787270Mitochondrial Fusion · compound_name
- MolClass ID
- 40821
- InChIKey
- YWZPOKBQWCOHGD-UFWORHAWSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)c3csc(N=CC=2C(=O)OC(C)(C)OC=2(O))n3
- Standard InChI
- InChI=1S/C18H17N3O5S/c1-10(22)20-12-6-4-11(5-7-12)14-9-27-17(21-14)19-8-13-15(23)25-18(2,3)26-16(13)24/h4-9,23H,1-3H3,(H,20,22)/b19-8+
- Stored Murcko scaffold
- N(=CC=1[CH]OCOC1)c2nc(cs2)-c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.772
- 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 · 24787270