Molecule card · MolClass #92695

AZM711

AZM711: 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: 92695
InChIKey: XNZJTBRCBWPOTP-PBBNMVCDSA-N
Canonical SMILES: [H]C(C)(NCc4ccccc4(c3ccc(CCNCC([H])(O)c1ccc(O)c2NC(=O)Sc12)cc3))c5ccccc5
Standard InChI: InChI=1S/C32H33N3O3S/c1-21(23-7-3-2-4-8-23)34-19-25-9-5-6-10-26(25)24-13-11-22(12-14-24)17-18-33-20-29(37)27-15-16-28(36)30-31(27)39-32(38)35-30/h2-16,21,29,33-34,36-37H,17-20H2,1H3,(H,35,38)/t21-,29+/m1/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3ccc(cc3)-c4ccccc4CNCc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.708; 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 · AZM711