Molecule card · MolClass #92538

AZM542

AZM542: 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: 92538
InChIKey: OOLSPIQZXSSQLL-UHFFFAOYSA-N
Canonical SMILES: CCCCn1c(nnc1SCC(=O)Nc2cc(C)on2)c3ccco3
Standard InChI: InChI=1S/C16H19N5O3S/c1-3-4-7-21-15(12-6-5-8-23-12)18-19-16(21)25-10-14(22)17-13-9-11(2)24-20-13/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,20,22)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2nocc2)-c3occc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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 · AZM542