In this Progress Report, we discuss our recent achievements in design and synthesis of new functional molecules towards information processing at the molecular level and high‐density information storage. These include: 1) new molecular switches, logic gates, and combinational logic circuits based on molecules and ensembles with photochromic spiropyran units that undergo reversible structural transformation among multistates, in response to external inputs such as light, protons, and metal ions; 2) high‐density information storage, mainly focusing on nanometer‐scale electrical recording based on the conductance transition of organic molecules, and multimode data storage on multiresponsive molecules. Relevant progress and an outlook in this area are also discussed.