Molecule card · MolClass #23907
ZINC06031693
ZINC06031693: 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
- ZINC06031693Metabolite Likeness · compound_name
- MolClass ID
- 23907
- InChIKey
- CALVHBWWYCZXKE-RITPCOANSA-N
- Canonical SMILES
- CC1Nc2cncnc2(NC1(C))
- Standard InChI
- InChI=1S/C8H12N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-6,11H,1-2H3,(H,9,10,12)/t5-,6+/m1/s1
- Stored Murcko scaffold
- n1cnc2NCCNc2c1
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.459
- 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 · ZINC06031693