Molecule card · MolClass #23615
ZINC05921114
ZINC05921114: 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
- ZINC05921114Metabolite Likeness · compound_name
- MolClass ID
- 23615
- InChIKey
- XQGDQHORXPCPSG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(OCC)c(c1)C=2C=C(NC(=O)C=2(C#N))c3ccc(C)s3
- Standard InChI
- InChI=1S/C21H20N2O3S/c1-4-25-14-7-8-19(26-5-2)16(10-14)15-11-18(20-9-6-13(3)27-20)23-21(24)17(15)12-22/h6-11H,4-5H2,1-3H3,(H,23,24)
- Stored Murcko scaffold
- s1cccc1C2=CC(=C[CH]N2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.928
- 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 · ZINC05921114