Molecule card · MolClass #46521
24823619
24823619: 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
- 24823619Mitochondrial Fusion · compound_name
- MolClass ID
- 46521
- InChIKey
- YCCWLJGKOCGSMA-RUDMXATFSA-N
- Canonical SMILES
- Oc2nncc(NN=Cc1ccco1)n2
- Standard InChI
- InChI=1S/C8H7N5O2/c14-8-11-7(5-10-13-8)12-9-4-6-2-1-3-15-6/h1-5H,(H2,11,12,13,14)/b9-4+
- Stored Murcko scaffold
- n1ncc(nc1)NN=Cc2occc2
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.
- 24823357#29925
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.968
- 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 · 24823619