Molecule card · MolClass #25371
103213079
103213079: 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
- 103213079Liver Toxcicity · compound_name49681684Antifungal Pump Inhibitors · compound_name26719845Mitochondrial Fusion · compound_name
- MolClass ID
- 25371
- InChIKey
- BPEGJWRSRHCHSN-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=Nc2c(ncn2(C1(=O)))C(N)=O
- Standard InChI
- InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
- Stored Murcko scaffold
- n1ncn2cncc2n1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.104
- 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.
Liver Toxcicity
Dataset #17 · 103213079
Antifungal Pump Inhibitors
Dataset #18 · 49681684
Mitochondrial Fusion
Dataset #19 · 26719845