Molecule card · MolClass #23518
ZINC20147094
ZINC20147094: 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
- ZINC20147094Metabolite Likeness · compound_name
- MolClass ID
- 23518
- InChIKey
- UNWQQAYAEAJELD-UHFFFAOYSA-O
- Canonical SMILES
- c1ccc(cc1)C[N+]CCCOCc2ccco2
- Standard InChI
- InChI=1S/C15H19NO2/c1-2-6-14(7-3-1)12-16-9-5-10-17-13-15-8-4-11-18-15/h1-4,6-8,11,16H,5,9-10,12-13H2/p+1
- Stored Murcko scaffold
- o1cccc1COCCC[NH2+]Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.221
- 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 · ZINC20147094