Molecule card · MolClass #23584
ZINC14379869
ZINC14379869: 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
- ZINC14379869Metabolite Likeness · compound_name
- MolClass ID
- 23584
- InChIKey
- ZONIMNNPLGRZPZ-JTQLQIEISA-N
- Canonical SMILES
- CC3CN(C(=O)c1ccccn1)C(=Nc2ccc(c(c2)Cl)Cl)S3
- Standard InChI
- InChI=1S/C16H13Cl2N3OS/c1-10-9-21(15(22)14-4-2-3-7-19-14)16(23-10)20-11-5-6-12(17)13(18)8-11/h2-8,10H,9H2,1H3/t10-/m0/s1
- Stored Murcko scaffold
- n1ccccc1[CH]N2C(=Nc3ccccc3)SCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.716
- 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 · ZINC14379869