Molecule card · MolClass #40161
4241341
4241341: 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
- 4241341Mitochondrial Fusion · compound_name
- MolClass ID
- 40161
- InChIKey
- WCPIQAIIIVPSSD-VIZOYTHASA-N
- Canonical SMILES
- CC2(C)(OC(=O)C(C=Nc1cccc(c1)C(=O)O)=C(O)O2)
- Standard InChI
- InChI=1S/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,18H,1-2H3,(H,16,17)/b15-7+
- Stored Murcko scaffold
- N(=CC=1[CH]OCOC1)c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 4241341