Molecule card · MolClass #43458
4256807
4256807: 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
- 4256807Mitochondrial Fusion · compound_name
- MolClass ID
- 43458
- InChIKey
- DQFWHEVJWDYBER-UHFFFAOYSA-N
- Canonical SMILES
- c3ccc(COn2nnc1ccccc12)c(c3)COn5nnc4ccccc45
- Standard InChI
- InChI=1S/C20H16N6O2/c1-2-8-16(14-28-26-20-12-6-4-10-18(20)22-24-26)15(7-1)13-27-25-19-11-5-3-9-17(19)21-23-25/h1-12H,13-14H2
- Stored Murcko scaffold
- n1nn(OCc2ccccc2COn3nnc4ccccc43)c5ccccc15
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.616
- 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 · 4256807