Due to their dynamic nature and excellent stimuli-responsiveness resulting from noncovalent driving forces, artificial molecular machines (AMMs) show great promise in cancer theranostics. In this Perspective, we introduce the potential applications of AMMs in controlled drug delivery, bioorthogonal catalysis, imaging, and cell membrane permeabilization, with the goal of enhancing cancer diagnosis and therapy. We expect this preliminary discussion will garner multidisciplinary interest from scientists to advance AMMs and to expand their future clinical applications.