Molecule card · MolClass #93008

AZM1029

AZM1029: 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: 93008
InChIKey: DXCPBIXBBLLGOZ-HXUWFJFHSA-N
Canonical SMILES: [H]C3(c2cccc1C(=O)C=C(C)Oc12)(C(C(C)=O)=C(C)NC(C)=C3(C(=O)OCC))
Standard InChI: InChI=1S/C22H23NO5/c1-6-27-22(26)19-13(4)23-12(3)18(14(5)24)20(19)16-9-7-8-15-17(25)10-11(2)28-21(15)16/h7-10,20,23H,6H2,1-5H3/t20-/m1/s1
Stored Murcko scaffold: O1C=C[CH]c2cccc(c12)C3C=CNC=C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.67; 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 · AZM1029