Molecule card · MolClass #92722

AZM740

AZM740: 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: 92722
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Canonical SMILES: [H]C(O)(CNCCc2cccc(CCNCc1ccccc1(OC))c2)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C27H31N3O4S/c1-34-24-8-3-2-7-20(24)16-28-13-11-18-5-4-6-19(15-18)12-14-29-17-23(32)21-9-10-22(31)25-26(21)35-27(33)30-25/h2-10,15,23,28-29,31-32H,11-14,16-17H2,1H3,(H,30,33)/t23-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CCNCc4ccccc4

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.315; 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 · AZM740