Molecule card · MolClass #44725
14736564
14736564: 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
- 14736564Mitochondrial Fusion · compound_name
- MolClass ID
- 44725
- InChIKey
- DAPUAIYJYZQKMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCC(=O)N2(OCCCOc1ccccc1)
- Standard InChI
- InChI=1S/C13H15NO4/c15-12-7-8-13(16)14(12)18-10-4-9-17-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCON2[CH]CC[CH]2
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.
- 24795155#38634
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.166
- 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 · 14736564