Molecule card · MolClass #23793
ZINC06385447
ZINC06385447: 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
- ZINC06385447Metabolite Likeness · compound_name
- MolClass ID
- 23793
- InChIKey
- CGECNXPLMTVLHA-DQHOPXMZSA-O
- Canonical SMILES
- CCOC(O)=C(N=O)C2C=CC=C[N+]2(Cc1ccccc1)
- Standard InChI
- InChI=1S/C16H18N2O3/c1-2-21-16(19)15(17-20)14-10-6-7-11-18(14)12-13-8-4-3-5-9-13/h3-11,14,19H,2,12H2,1H3/p+1/b16-15-/t14-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[NH+]2C=CC=CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.622
- 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 · ZINC06385447