Molecule card · MolClass #93011

AZM1032

AZM1032: 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: 93011
InChIKey: SNUDIPVBUUXCDG-QHSBEEBCSA-N
Canonical SMILES: [H]C(C)(O)C2([H])(C(=O)N1C(C(=O)OCOC(=O)C(C)(C)C)=C(C([H])(C)C12([H]))SC3CN(C3)C4=NCCS4)
Standard InChI: InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
Stored Murcko scaffold: N1=C(SCC1)N2CC(SC3=CN4[CH]CC4C3)C2

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.

AZM1031#93010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.962; 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 · AZM1032