Molecule card · MolClass #24550
8002-0600
8002-0600: 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
- 8002-0600Compound aggregation · compound_name
- MolClass ID
- 24550
- InChIKey
- DZYUBUKKCZNABN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(C1)c2nonc2[n+]3nc4nonc4([[nH]-]3)
- Standard InChI
- InChI=1S/C8H8N8O2/c1-2-4-15(3-1)7-8(14-18-13-7)16-9-5-6(10-16)12-17-11-5/h1-4H2
- Stored Murcko scaffold
- n1onc2[n-][n+](nc12)-c3nonc3N4CCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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.
Compound aggregation
Dataset #16 · 8002-0600