Molecule card · MolClass #23818
ZINC28695751
ZINC28695751: 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
- ZINC28695751Metabolite Likeness · compound_name
- MolClass ID
- 23818
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)c1c(C)[nH]c(c1(C))C(=O)C(=C(Nc2ccccc2(OCC))[S-])[n+]3ccccc3
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)NC=C([CH]c2ccc[nH]2)[n+]3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.974
- 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 · ZINC28695751