Molecule card · MolClass #92488

AZM490

AZM490: 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: 92488
InChIKey: JHJPBZPNRYMQKP-XMMPIXPASA-N
Canonical SMILES: [H]C(C(O)=O)(c1ccccc1)N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31)/t24-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)CC3CCN(Cc4ccccc4)CC3

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.

AZM307#92310
AZM362#92364
AZM396#92398
AZM400#92402

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.959; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM490