The supplier shortcut
A model is trained to separate active from inactive compounds against one enzyme. It scores well on held-out compounds. Inspection shows it is partly keying on a synthesis by-product present in most of the active compounds — an artifact of how that series was made, not a cause of activity. The score was real; the understanding was not. Ask the same model about a compound made by a different route and the prediction collapses.
Accuracy is a statement about agreement with labels already collected. Mechanism is a statement about what would happen under a change — a different scaffold, a different target, a different patient. These are different claims, and the usual validation split tests only the first.