Molecule card · MolClass #45761
4252098
4252098: 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
- 4252098Mitochondrial Fusion · compound_name
- MolClass ID
- 45761
- InChIKey
- MJQZSWSYPVCYIT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)COc1ccc(cc1)C2NC(CS2)C(=O)O
- Standard InChI
- InChI=1S/C14H17NO5S/c1-2-19-12(16)7-20-10-5-3-9(4-6-10)13-15-11(8-21-13)14(17)18/h3-6,11,13,15H,2,7-8H2,1H3,(H,17,18)
- Stored Murcko scaffold
- S1CCNC1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.566
- 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 · 4252098