Molecule card · MolClass #92742

AZM761

AZM761: 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: 92742
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Canonical SMILES: [H]C(O)(CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc3ccccc3(c2ccccc2))c5ccc(O)c4NC(=O)C=Cc45
Standard InChI: InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1-c2ccccc2)C3CCN(CCCCCCCCCNCCc4cccc5N[CH]C=Cc54)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.884; 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 · AZM761