Molecule card · MolClass #6399
4261-14-7
4261-14-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24813376Mitochondrial Fusion · compound_name
- MolClass ID
- 6399
- InChIKey
- MRHCSNNEUHXNIC-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ncnc2c3(ncn2(Cc1ccccc1))
- Standard InChI
- InChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)
- Stored Murcko scaffold
- n1cnc2c(ncn2Cc3ccccc3)c1
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.
- 50474-48-1#5895
- 26666896#31390
- 24812896#38641
- AZM376#92378
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.677
- 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.
Toxicity Benchmark
Dataset #5 · 4261-14-7
Ames Categorization
Dataset #6 · 4261-14-7
Mitochondrial Fusion
Dataset #19 · 24813376