Molecule card · MolClass #23559
ZINC02172343
ZINC02172343: 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
- ZINC02172343Metabolite Likeness · compound_name
- MolClass ID
- 23559
- InChIKey
- NQDIUHFYUUWKBB-CVEARBPZSA-N
- Canonical SMILES
- COc2ccc3NC(C=O)C(c1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C16H15NO2/c1-19-12-7-8-14-13(9-12)16(15(10-18)17-14)11-5-3-2-4-6-11/h2-10,15-17H,1H3/t15-,16+/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3NC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.818
- 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 · ZINC02172343