Molecule card · MolClass #23700
ZINC03101707
ZINC03101707: 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
- ZINC03101707Metabolite Likeness · compound_name
- MolClass ID
- 23700
- InChIKey
- JGTYMDLEHTUIKR-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1nonc1c2nonc2(C(N)=O)
- Standard InChI
- InChI=1S/C6H4N6O4/c7-5(13)3-1(9-15-11-3)2-4(6(8)14)12-16-10-2/h(H2,7,13)(H2,8,14)
- Stored Murcko scaffold
- n1onc(c1)-c2nonc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.134 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.628
- 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 · ZINC03101707