Molecule card · MolClass #92540

AZM544

AZM544: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92540
InChIKey: MCRAHMXSTLFMGF-UHFFFAOYSA-N
Canonical SMILES: c1ccc5c(c1)nc(N2CCN(CC2)Cc4nnnn4(Cc3cccs3))s5
Standard InChI: InChI=1S/C18H19N7S2/c1-2-6-16-15(5-1)19-18(27-16)24-9-7-23(8-10-24)13-17-20-21-22-25(17)12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2
Stored Murcko scaffold: n1nc(n(n1)Cc2sccc2)CN3CCN(c4nc5ccccc5s4)CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.583; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM544