Molecule card · MolClass #93058

AZM1080

AZM1080: 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: 93058
InChIKey: RTNLLXRDZJFQOL-UHFFFAOYSA-N
Canonical SMILES: COCCNc3nc1ccsc1c(NCc2ccccc2(F))n3
Standard InChI: InChI=1S/C16H17FN4OS/c1-22-8-7-18-16-20-13-6-9-23-14(13)15(21-16)19-10-11-4-2-3-5-12(11)17/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20,21)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3sccc13

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.

AZM1078#93056
AZM1081#93059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.022; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1080