That's also something of the paradox at work at something like this: you sometimes can't have models that strongly predict interesting or "good" outcomes (such as the "island of stability") without a lot more data from experiments and maybe you aren't running the right experiments because you don't have the right model, but you won't have the right model until you run more experiments.
Drugs are also the same with many, if not the majority of drugs having come from things that were initially intended to treat something else, only to find out what you created has stronger effects elsewhere. The most obvious and amusing one being that Viagra was meant to be a heart medicine. It turned out to have little effect on heart disease, but had a rather pronounced side effect in half the participants!
I don't know much about chemistry since I haven't done anything with it in the last 20ish years. What need is there to be able to accurately predict it before attempting to synthesize it?