Molecule card · MolClass #23483
ZINC08654490
ZINC08654490: 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
- ZINC08654490Metabolite Likeness · compound_name
- MolClass ID
- 23483
- InChIKey
- YHFTWEOSMIWIEZ-NDENLUEZSA-N
- Canonical SMILES
- CN4c1ccccc1C(C)(C)C4(=CC(=O)COC(=O)CN3C(=O)Oc2ccccc23)
- Standard InChI
- InChI=1S/C23H22N2O5/c1-23(2)16-8-4-5-9-17(16)24(3)20(23)12-15(26)14-29-21(27)13-25-18-10-6-7-11-19(18)30-22(25)28/h4-12H,13-14H2,1-3H3/b20-12-
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)C[CH]OC[CH]C=C3Nc4ccccc4C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.403
- 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 · ZINC08654490