Molecule card · MolClass #92710

AZM727

AZM727: 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: 92710
InChIKey: QLAUZPPGGRVYJJ-SANMLTNESA-N
Canonical SMILES: [H]C(O)(CNCCc1cccc(c1)CN2CCC(CC2)c3ccccc3)c5ccc(O)c4NC(=O)Sc45
Standard InChI: InChI=1S/C29H33N3O3S/c33-25-10-9-24(28-27(25)31-29(35)36-28)26(34)18-30-14-11-20-5-4-6-21(17-20)19-32-15-12-23(13-16-32)22-7-2-1-3-8-22/h1-10,17,23,26,30,33-34H,11-16,18-19H2,(H,31,35)/t26-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CN4CCC(c5ccccc5)CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.015; 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 · AZM727