Molecule card · MolClass #92465

AZM466

AZM466: 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: 92465
InChIKey: DTYDZUZTWZDAGL-QGZVFWFLSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3)CN4CCC(CC4)Oc5ccc(c(c5)Cl)Cl
Standard InChI: InChI=1S/C27H30Cl2N4O6S/c28-24-6-3-19(11-25(24)29)39-18-7-9-33(10-8-18)15-17(34)13-30-27(36)23-14-31-26(35)22-12-20(4-5-21(22)23)40(37,38)32-16-1-2-16/h3-6,11-12,14,16-18,32,34H,1-2,7-10,13,15H2,(H,30,36)(H,31,35)/t17-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C3=CN[CH]c4cc(SNC5CC5)ccc34)CC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.394; 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 · AZM466