Molecule card · MolClass #92667

AZM681

AZM681: 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: 92667
InChIKey: GIBUZEJUJJDWTJ-IBGZPJMESA-N
Canonical SMILES: [H]C(O)(CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C22H28N2O4S2/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-13-29-14-12-28-11-9-16-5-2-1-3-6-16/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27)/t19-/m0/s1
Stored Murcko scaffold: O(CCSCCCNCCc1cccc2N[CH]Sc21)CCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.159; 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 · AZM681