Molecule card · MolClass #23592
ZINC14177119
ZINC14177119: 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
- ZINC14177119Metabolite Likeness · compound_name
- MolClass ID
- 23592
- InChIKey
- ZCKHRXSCYMRZNY-NDENLUEZSA-N
- Canonical SMILES
- COc1ccc2C=C(COc2(c1))C=C3N=C(OC3(=O))c4ccc(cc4)S(=O)(=O)NC(C)(C)C
- Standard InChI
- InChI=1S/C24H24N2O6S/c1-24(2,3)26-33(28,29)19-9-6-16(7-10-19)22-25-20(23(27)32-22)12-15-11-17-5-8-18(30-4)13-21(17)31-14-15/h5-13,26H,14H2,1-4H3/b20-12-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=CC3=Cc4ccccc4OC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.672
- 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 · ZINC14177119