Molecule card · MolClass #46530
4264704
4264704: 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
- 4264704Mitochondrial Fusion · compound_name
- MolClass ID
- 46530
- InChIKey
- POCWNUXGKKXDSD-UHFFFAOYSA-N
- Canonical SMILES
- CCn2nnnc2(Oc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C9H9ClN4O/c1-2-14-9(11-12-13-14)15-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)Oc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.228
- 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 · 4264704