Molecule card · MolClass #23608
ZINC11760095
ZINC11760095: 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
- ZINC11760095Metabolite Likeness · compound_name
- MolClass ID
- 23608
- InChIKey
- YENQAAREWNBQLJ-JTQLQIEISA-M
- Canonical SMILES
- O=C([O-])c3nnn(c1ccc(cc1Cl)Cl)c3(C2CCCO2)
- Standard InChI
- InChI=1S/C13H11Cl2N3O3/c14-7-3-4-9(8(15)6-7)18-12(10-2-1-5-21-10)11(13(19)20)16-17-18/h3-4,6,10H,1-2,5H2,(H,19,20)/p-1/t10-/m0/s1
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c(c1)C3OCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.143 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.244
- 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 · ZINC11760095