Molecule card · MolClass #4787
68268-00-8
68268-00-8: 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
- MolClass ID
- 4787
- InChIKey
- AGJGKJUQUHGXAD-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CCCCl)c1c2ccccc2(ns1)
- Standard InChI
- InChI=1S/C12H13ClN2OS/c1-15(11(16)7-4-8-13)12-9-5-2-3-6-10(9)14-17-12/h2-3,5-6H,4,7-8H2,1H3
- Stored Murcko scaffold
- n1scc2ccccc12
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.
- 67019-24-3#2407
- 60877-79-4#2442
- 149862-56-6#2484
- 99523-58-7#2707
- 99523-60-1#2721
- 67019-20-9#3050
- 68268-20-2#3493
- 149862-55-5#3631
- 712-12-9#3684
- 68268-44-0#3813
- 148174-23-6#4090
- 99523-86-1#4165
- 51357-79-0#4216
- 149862-57-7#4223
- 67019-26-5#4259
- 91991-18-3#4362
- 2589-58-4#4663
- 68267-99-2#4667
- 99523-59-8#4673
- 98447-35-9#4903
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.009
- 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.
Toxicity Benchmark
Dataset #5 · 68268-00-8