Molecule card · MolClass #44716
17504669
17504669: 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
- 17504669Mitochondrial Fusion · compound_name
- MolClass ID
- 44716
- InChIKey
- LZEGWYZGUWUUJO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nnn(CC(=N)NO)n2
- Standard InChI
- InChI=1S/C10H12N6O2/c1-18-8-4-2-3-7(5-8)10-12-15-16(13-10)6-9(11)14-17/h2-5,17H,6H2,1H3,(H2,11,14)
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.701
- 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 · 17504669