Molecule card · MolClass #36759
858578
858578: 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
- 858578Mitochondrial Fusion · compound_name
- MolClass ID
- 36759
- InChIKey
- NLQJDSBTDOJRJT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)OC=2C=CC(=O)N(C)N=2
- Standard InChI
- InChI=1S/C11H12N4O3/c1-7-6-9(17-3)13-11(12-7)18-8-4-5-10(16)15(2)14-8/h4-6H,1-3H3
- Stored Murcko scaffold
- n1nc(Oc2ncccn2)ccc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.397
- 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 · 858578