Molecule card · MolClass #92489

AZM491

AZM491: 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: 92489
InChIKey: BJHIZNMMXXDOOK-REVTZOBFSA-N
Canonical SMILES: [H]C5(O)(CC([H])(n2nnc1c(nc(nc12)SCCC)NC4([H])(CC4([H])(c3ccccc3)))C([H])(O)C5([H])(O))
Standard InChI: InChI=1S/C21H26N6O3S/c1-2-8-31-21-23-19(22-13-9-12(13)11-6-4-3-5-7-11)16-20(24-21)27(26-25-16)14-10-15(28)18(30)17(14)29/h3-7,12-15,17-18,28-30H,2,8-10H2,1H3,(H,22,23,24)/t12-,13+,14+,15-,17-,18+/m0/s1
Stored Murcko scaffold: n1nn(c2ncnc(NC3CC3c4ccccc4)c12)C5CCCC5

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.

AZM465#92464
AZM489#92487

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.31; 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 · AZM491