Molecule card · MolClass #93007

AZM1028

AZM1028: 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: 93007
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CCc1ccc(cc1)OCc2cccc(c2)Oc3ccccc3
Standard InChI: InChI=1S/C22H20O4/c23-22(24)14-11-17-9-12-19(13-10-17)25-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16H2,(H,23,24)
Stored Murcko scaffold: O(c1ccccc1)c2cccc(c2)COc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.724; 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 · AZM1028