Molecule card · MolClass #92628

AZM638

AZM638: 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: 92628
InChIKey: ALYOAWZYSZLYLO-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(cs1)C(=O)N4CCOC2(CCN(CC2)Cc3ccc(cc3)Cl)C4
Standard InChI: InChI=1S/C20H24ClN3O2S/c1-15-22-18(13-27-15)19(25)24-10-11-26-20(14-24)6-8-23(9-7-20)12-16-2-4-17(21)5-3-16/h2-5,13H,6-12,14H2,1H3
Stored Murcko scaffold: n1cscc1[CH]N2CCOC3(C2)CCN(Cc4ccccc4)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.943 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.646; 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 · AZM638