Molecule card · MolClass #44301
17507622
17507622: 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
- 17507622Mitochondrial Fusion · compound_name
- MolClass ID
- 44301
- InChIKey
- PEPONRUNOJOGCB-ZMOGYAJESA-N
- Canonical SMILES
- Cc2cc(c1ccccc1)n(n2)c3cc(ncn3)NN=Cc4ccccc4(O)
- Standard InChI
- InChI=1S/C21H18N6O/c1-15-11-18(16-7-3-2-4-8-16)27(26-15)21-12-20(22-14-23-21)25-24-13-17-9-5-6-10-19(17)28/h2-14,28H,1H3,(H,22,23,25)/b24-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3-c4ccccc4
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.
- 17503966#28577
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.373
- 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 · 17507622