Molecule card · MolClass #23479
ZINC20166538
ZINC20166538: 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
- ZINC20166538Metabolite Likeness · compound_name
- MolClass ID
- 23479
- InChIKey
- Not recorded
- Canonical SMILES
- CCc2[nH]c(nc2(c1ccc(cc1)Cl))C3CC(=O)N(C3)C4CCCC4
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(c[nH]c1C2C[CH]N(C2)C3CCCC3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.878 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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 · ZINC20166538