The dataset maintained an appropriate class balance, with 70 CNS-penetrant compounds (63.6%), encompassing established neurological therapeutics, including Alzheimer’s disease medications, antidepressants, antipsychotics, anticonvulsants, and analgesics, and 40 non-CNS-penetrant compounds (36.4%), representing peripherally acting drugs with documented BBB exclusion, including beta-blockers, ACE inhibitors, antidiabetics, and hydrophilic antibiotics. Here, ACE is linked to Alzheimer disease.