Molecule card · MolClass #23624
ZINC03525391
ZINC03525391: 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
- ZINC03525391Metabolite Likeness · compound_name
- MolClass ID
- 23624
- InChIKey
- YZZITAJMEJCFND-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC=C(C=1)NNC(=O)c2ccc(N)cc2
- Standard InChI
- InChI=1S/C13H15N3O/c1-9-2-7-12(8-9)15-16-13(17)10-3-5-11(14)6-4-10/h3-8,15H,2,14H2,1H3,(H,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC=2C=CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.936
- 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 · ZINC03525391