Molecule card · MolClass #23588
ZINC04752352
ZINC04752352: 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
- ZINC04752352Metabolite Likeness · compound_name
- MolClass ID
- 23588
- InChIKey
- KAFSMMLHXHXHCK-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c2coc(CN(CC=C)C(=O)c1cccs1)n2
- Standard InChI
- InChI=1S/C16H17N3O3S/c1-3-7-17-15(20)12-11-22-14(18-12)10-19(8-4-2)16(21)13-6-5-9-23-13/h3-6,9,11H,1-2,7-8,10H2,(H,17,20)
- Stored Murcko scaffold
- n1ccoc1C[N][CH]c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.14
- 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 · ZINC04752352