Molecule card · MolClass #92429

AZM429

AZM429: 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: 92429
InChIKey: QQODNMGQNZBOAF-QGZVFWFLSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)N3CC(C)(O)C3)CN4CCC(CC4)Oc5ccc(c(c5)Cl)Cl
Standard InChI: InChI=1S/C28H32Cl2N4O7S/c1-28(38)15-34(16-28)42(39,40)20-3-4-21-22(11-20)26(36)32-13-23(21)27(37)31-12-17(35)14-33-8-6-18(7-9-33)41-19-2-5-24(29)25(30)10-19/h2-5,10-11,13,17-18,35,38H,6-9,12,14-16H2,1H3,(H,31,37)(H,32,36)/t17-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C3=CN[CH]c4cc(SN5CCC5)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.

AZM470#92469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.625; 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 · AZM429