Molecule card · MolClass #92852

AZM873

AZM873: 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: 92852
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Canonical SMILES: [H]C(O)(CNC2([H])(CCCC2([H])(OCc1ccccc1)))c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17-,18-/m0/s1
Stored Murcko scaffold: O(Cc1ccccc1)C2CCCC2NCCc3cccc4N[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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.61; 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 · AZM873