Molecule card · MolClass #23566
ZINC23029088
ZINC23029088: 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
- ZINC23029088Metabolite Likeness · compound_name
- MolClass ID
- 23566
- InChIKey
- GDLLLDJBRHOWQP-UTHQIUQPSA-O
- Canonical SMILES
- C=NN=C2C1C[N+]C1C3NC23
- Standard InChI
- InChI=1S/C7H10N4/c1-8-11-5-3-2-9-4(3)6-7(5)10-6/h3-4,6-7,9-10H,1-2H2/p+1/b11-5-/t3-,4+,6+,7-/m1/s1
- Stored Murcko scaffold
- [CH]1C2NC2C3[NH2+]CC13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 151.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.235
- 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 · ZINC23029088