Molecule card · MolClass #23462
ZINC05591958
ZINC05591958: 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
- ZINC05591958Metabolite Likeness · compound_name
- MolClass ID
- 23462
- InChIKey
- ODMWDGXPWMXGLI-PAKSIRSJSA-O
- Canonical SMILES
- CCOC(=O)C(C#N)=CC1CCC[N+](C)C1
- Standard InChI
- InChI=1S/C12H18N2O2/c1-3-16-12(15)11(8-13)7-10-5-4-6-14(2)9-10/h7,10H,3-6,9H2,1-2H3/p+1/b11-7-/t10-/m1/s1
- Stored Murcko scaffold
- C1CC[NH2+]CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.81
- 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 · ZINC05591958