Molecule card · MolClass #36649
3717552
3717552: 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
- 3717552Mitochondrial Fusion · compound_name
- MolClass ID
- 36649
- InChIKey
- HHIBOZOJVJURDY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3nc1ccccc1c3(n2)
- Standard InChI
- InChI=1S/C12H11N3/c1-8-7-9(2)15-12(13-8)10-5-3-4-6-11(10)14-15/h3-7H,1-2H3
- Stored Murcko scaffold
- n1cccn2nc3ccccc3c12
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.
- 24783041#30400
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.837
- 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 · 3717552