Molecule card · MolClass #23718
ZINC00225073
ZINC00225073: 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
- ZINC00225073Metabolite Likeness · compound_name
- MolClass ID
- 23718
- InChIKey
- ZYQPZEVARAKQTN-UVTDQMKNSA-N
- Canonical SMILES
- CC(=O)N3CC(=Cc1ccc(O)cc1)C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C18H15NO3/c1-12(20)19-11-14(10-13-6-8-15(21)9-7-13)18(22)16-4-2-3-5-17(16)19/h2-10,21H,11H2,1H3/b14-10-
- Stored Murcko scaffold
- [N]1c2ccccc2[CH]C(=Cc3ccccc3)C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.481
- 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 · ZINC00225073