Molecule card · MolClass #47331
845420
845420: 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
- 845420Mitochondrial Fusion · compound_name
- MolClass ID
- 47331
- InChIKey
- LSZRFGCZZSQPFP-UHFFFAOYSA-N
- Canonical SMILES
- OCCCNc3nc1ccccc1n3(CC(=O)c2ccco2)
- Standard InChI
- InChI=1S/C16H17N3O3/c20-9-4-8-17-16-18-12-5-1-2-6-13(12)19(16)11-14(21)15-7-3-10-22-15/h1-3,5-7,10,20H,4,8-9,11H2,(H,17,18)
- Stored Murcko scaffold
- n1cn(c2ccccc12)C[CH]c3occc3
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
- 4
- 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
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 845420