Molecule card · MolClass #40576
17507895
17507895: 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
- 17507895Mitochondrial Fusion · compound_name
- MolClass ID
- 40576
- InChIKey
- KCNWFVYGIUJEMC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=C(C)NC(=O)C1(CC(=O)O)
- Standard InChI
- InChI=1S/C10H13NO5/c1-3-16-10(15)8-5(2)11-9(14)6(8)4-7(12)13/h6H,3-4H2,1-2H3,(H,11,14)(H,12,13)
- Stored Murcko scaffold
- C1=CC[CH]N1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.263
- 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 · 17507895