Molecule card · MolClass #92673

AZM687

AZM687: 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: 92673
InChIKey: INFAZCALLSRXIC-UHFFFAOYSA-N
Canonical SMILES: [H]n1nc(cc1(C))c2ccc(c(c2)C(=O)NCC3(O)(CCCCCC3))Cl
Standard InChI: InChI=1S/C19H24ClN3O2/c1-13-10-17(23-22-13)14-6-7-16(20)15(11-14)18(24)21-12-19(25)8-4-2-3-5-9-19/h6-7,10-11,25H,2-5,8-9,12H2,1H3,(H,21,24)(H,22,23)
Stored Murcko scaffold: n1[nH]ccc1-c2cccc([CH]NCC3CCCCCC3)c2

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.

AZM696#92682

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.595; 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 · AZM687