Molecule card · MolClass #40338
4246816
4246816: 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
- 4246816Mitochondrial Fusion · compound_name
- MolClass ID
- 40338
- InChIKey
- PGSHZAPPYXEFIH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)n3nncc3(c2ccco2))C4=Cc5ccccc5(OC4(=O))
- Standard InChI
- InChI=1S/C22H14N4O4/c27-21(17-12-14-4-1-2-5-19(14)30-22(17)28)24-15-7-9-16(10-8-15)26-18(13-23-25-26)20-6-3-11-29-20/h1-13H,(H,24,27)
- Stored Murcko scaffold
- n1nn(-c2ccc(cc2)N[CH]C=3[CH]Oc4ccccc4C3)c(c1)-c5occc5
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
- 5
- 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
- 99.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.509
- 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 · 4246816