Molecule card · MolClass #40276
4244382
4244382: 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
- 4244382Mitochondrial Fusion · compound_name
- MolClass ID
- 40276
- InChIKey
- AOYAKMISEMNJLY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)N3CC(COc2ccccc2)OC(O3)c4cccnc4
- Standard InChI
- InChI=1S/C22H20N2O4/c25-21(17-8-3-1-4-9-17)24-15-20(16-26-19-11-5-2-6-12-19)27-22(28-24)18-10-7-13-23-14-18/h1-14,20,22H,15-16H2
- Stored Murcko scaffold
- n1cccc(c1)C2ON([CH]c3ccccc3)CC(O2)COc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 60.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 4244382