Molecule card · MolClass #92534

AZM538

AZM538: 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: 92534
InChIKey: GBNBUVHNJXEXDE-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)sc2ncnc(c12)SCC(=O)N3CCN(CC3)C(=O)c4ccco4
Standard InChI: InChI=1S/C19H20N4O3S2/c1-12-13(2)28-18-16(12)17(20-11-21-18)27-10-15(24)22-5-7-23(8-6-22)19(25)14-4-3-9-26-14/h3-4,9,11H,5-8,10H2,1-2H3
Stored Murcko scaffold: n1cnc(SC[CH]N2CCN([CH]c3occc3)CC2)c4ccsc14

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.354; 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 · AZM538