The investigation of networks of nano-particles interconnected with functional molecular components is an active research field. Some potential applications include the realization of elementary computing units, able to act as memory nano-devices. However, to achieve this goal a detailed understanding of the electronic, structural, and electrical transport properties of potentially relevant molecular building blocks is mandatory. Here, we study such properties at the level of single molecules, for merocyanine derivatives, a photosensitive organic complex. In particular, we analyse the interplay between molecular conformation and corresponding modifications in the electrical response. First steps towards the inclusion of structural fluctuations via molecular dynamics simulations and its impact on the charge transport are also discussed.