Molecule card · MolClass #37602
852663
852663: 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
- 852663Mitochondrial Fusion · compound_name
- MolClass ID
- 37602
- InChIKey
- IJYIYDBMYAPDOJ-CAOOACKPSA-N
- Canonical SMILES
- CN=CC3=C(O)C(C)(C)Oc2ccc1C=CC(=O)Oc1c23
- Standard InChI
- InChI=1S/C16H15NO4/c1-16(2)15(19)10(8-17-3)13-11(21-16)6-4-9-5-7-12(18)20-14(9)13/h4-8,19H,1-3H3/b17-8+
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OCC=Cc3c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.189
- 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 · 852663