Molecule card · MolClass #93010

AZM1031

AZM1031: 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: 93010
InChIKey: GXXLUDOKHXEFBQ-YJFSRANCSA-N
Canonical SMILES: [H]C(C)(O)C2([H])(C(=O)N1C(C(=O)O)=C(C([H])(C)C12([H]))SC3CN(C3)C4=NCCS4)
Standard InChI: InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/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.

AZM1032#93011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.726; 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 · AZM1031