Molecule card · MolClass #35936
861550
861550: 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
- 861550Mitochondrial Fusion · compound_name
- MolClass ID
- 35936
- InChIKey
- INBQWCMYIORWDV-XBXARRHUSA-N
- Canonical SMILES
- Nc2nnnn2(N=Cc1ccco1)
- Standard InChI
- InChI=1S/C6H6N6O/c7-6-9-10-11-12(6)8-4-5-2-1-3-13-5/h1-4H,(H2,7,9,11)/b8-4+
- Stored Murcko scaffold
- n1ncn(n1)N=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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.152 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.1
- 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 · 861550