Molecule card · MolClass #44703
4243587
4243587: 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
- 4243587Mitochondrial Fusion · compound_name
- MolClass ID
- 44703
- InChIKey
- GLJWRQSFZOJOLE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(c1ccccc1)n2cccc2
- Standard InChI
- InChI=1S/C13H13NO2/c15-13(16)10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.476
- 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 · 4243587