Molecule card · MolClass #37540
17410367
17410367: 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
- 17410367Mitochondrial Fusion · compound_name
- MolClass ID
- 37540
- InChIKey
- HVJJUIYBLSDYOK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccn2ncnc12)c3ccccc3
- Standard InChI
- InChI=1S/C13H10N4O/c18-13(10-5-2-1-3-6-10)16-11-7-4-8-17-12(11)14-9-15-17/h1-9H,(H,16,18)
- Stored Murcko scaffold
- n1cnn2cccc(N[CH]c3ccccc3)c12
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.
- 24820695#31998
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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 · 17410367