Molecule card · MolClass #45750
4252222
4252222: 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
- 4252222Mitochondrial Fusion · compound_name
- MolClass ID
- 45750
- InChIKey
- OPWSWTXHMKHIHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCc3nc1cccnc1n3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C16H15N3O2/c20-15(21)9-8-14-18-13-7-4-10-17-16(13)19(14)11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,20,21)
- Stored Murcko scaffold
- n1cccc2ncn(c12)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.413
- 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 · 4252222