Molecule card · MolClass #92708

AZM725

AZM725: 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: 92708
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Canonical SMILES: [H]C(O)(CNCCOc2cccc(CNCCc1ccccc1(F))c2)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C26H28FN3O4S/c27-21-7-2-1-5-18(21)10-11-28-15-17-4-3-6-19(14-17)34-13-12-29-16-23(32)20-8-9-22(31)24-25(20)35-26(33)30-24/h1-9,14,23,28-29,31-32H,10-13,15-16H2,(H,30,33)/t23-/m0/s1
Stored Murcko scaffold: O(c1cccc(c1)CNCCc2ccccc2)CCNCCc3cccc4N[CH]Sc43

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: 497.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.42; 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 · AZM725