Molecule card · MolClass #42811
17401822
17401822: 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
- 17401822Mitochondrial Fusion · compound_name
- MolClass ID
- 42811
- InChIKey
- PEGVEARJRCXKBJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n3c(nc2nc4ccccc4(nc23))c5ccco5
- Standard InChI
- InChI=1S/C20H14N4O/c1-13-6-4-7-14(12-13)24-19(17-10-5-11-25-17)23-18-20(24)22-16-9-3-2-8-15(16)21-18/h2-12H,1H3
- Stored Murcko scaffold
- n1c2nc(-c3occc3)n(-c4ccccc4)c2nc5ccccc15
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.
- 863651#42916
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.673
- 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 · 17401822