Molecule card · MolClass #23888
ZINC00266183
ZINC00266183: 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
- ZINC00266183Metabolite Likeness · compound_name
- MolClass ID
- 23888
- InChIKey
- AYIQKXOPKPILHN-LICLKQGHSA-N
- Canonical SMILES
- CCOC(=O)NN=C2c1ccccc1c3nc4nonc4(nc23)
- Standard InChI
- InChI=1S/C14H10N6O3/c1-2-22-14(21)18-17-10-8-6-4-3-5-7(8)9-11(10)16-13-12(15-9)19-23-20-13/h3-6H,2H2,1H3,(H,18,21)/b17-10+
- Stored Murcko scaffold
- n1onc2nc-3c(nc12)[CH]c4ccccc34
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.149
- 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.
Metabolite Likeness
Dataset #15 · ZINC00266183