Molecule card · MolClass #47018
24833069
24833069: 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
- 24833069Mitochondrial Fusion · compound_name
- MolClass ID
- 47018
- InChIKey
- PUQMWSQZCGJCFW-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)C1=CC(=COC1(=N))C(=O)c2cc(ccc2(O))Cl
- Standard InChI
- InChI=1S/C16H14ClNO6/c1-22-4-5-23-16(21)12-6-9(8-24-15(12)18)14(20)11-7-10(17)2-3-13(11)19/h2-3,6-8,18-19H,4-5H2,1H3
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.605
- 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 · 24833069