Molecule card · MolClass #92572

AZM579

AZM579: 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: 92572
InChIKey: LERNTVKEWCAPOY-DZZGSBJMSA-N
Canonical SMILES: [H]C1(CC2([H])(C3([H])(OC3([H])(C([H])(C1)[N+]2(C)(C)))))OC(=O)C(O)(c4cccs4)c5cccs5
Standard InChI: InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+
Stored Murcko scaffold: O([CH]C(c1sccc1)c2sccc2)C3CC4[NH2+]C(C3)C5OC54

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.613; 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 · AZM579