Molecule card · MolClass #92709

AZM726

AZM726: 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: 92709
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Canonical SMILES: [H]C(O)(CNCCc2ccccc2(CNCCc1ccccc1(F)))c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C26H28FN3O3S/c27-21-8-4-3-6-18(21)12-14-28-15-19-7-2-1-5-17(19)11-13-29-16-23(32)20-9-10-22(31)24-25(20)34-26(33)30-24/h1-10,23,28-29,31-32H,11-16H2,(H,30,33)/t23-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3ccccc3CNCCc4ccccc4

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: 481.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · AZM726