Molecule card · MolClass #23503
ZINC04839863
ZINC04839863: 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
- ZINC04839863Metabolite Likeness · compound_name
- MolClass ID
- 23503
- InChIKey
- BYFDYIHNLMBPDD-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)c1ncc(c(n1)C(=O)Nc2ccccc2)Cl
- Standard InChI
- InChI=1S/C13H12ClN3O3S/c1-2-21(19,20)13-15-8-10(14)11(17-13)12(18)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1cnc(cc1)[CH]Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.772 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.379
- 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 · ZINC04839863