Molecule card · MolClass #23686
ZINC05791693
ZINC05791693: 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
- ZINC05791693Metabolite Likeness · compound_name
- MolClass ID
- 23686
- InChIKey
- VDWCJBVYBCVABH-UHFFFAOYSA-O
- Canonical SMILES
- CC1=[N+]CCN1C(=O)Cc2ccccc2
- Standard InChI
- InChI=1S/C12H14N2O/c1-10-13-7-8-14(10)12(15)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]N2C=[NH+]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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.559
- 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 · ZINC05791693