Molecule card · MolClass #92726

AZM744

AZM744: 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: 92726
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Canonical SMILES: [H]C(O)(CNCCc2cccc(CNCc1cccc(c1)OC)c2)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C26H29N3O4S/c1-33-20-7-3-6-19(13-20)15-28-14-18-5-2-4-17(12-18)10-11-27-16-23(31)21-8-9-22(30)24-25(21)34-26(32)29-24/h2-9,12-13,23,27-28,30-31H,10-11,14-16H2,1H3,(H,29,32)/t23-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CNCc4ccccc4

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.

AZM716#92700
AZM745#92727
AZM747#92729
AZM748#92730

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.157; 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 · AZM744