Molecule card · MolClass #23644
ZINC21982674
ZINC21982674: 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
- ZINC21982674Metabolite Likeness · compound_name
- MolClass ID
- 23644
- InChIKey
- IIIXNQYVSNHXHJ-KBNZMGLGSA-N
- Canonical SMILES
- CCC=CC(=O)N2C(=O)OCC2(c1ccccc1)
- Standard InChI
- InChI=1S/C14H15NO3/c1-2-3-9-13(16)15-12(10-18-14(15)17)11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3/b9-3+/t12-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]OCC1c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · ZINC21982674