Molecule card · MolClass #92869

AZM890

AZM890: 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: 92869
InChIKey: YAVTYPZLGGLRSG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1(OCC(=O)O))CN(CC(=O)Nc2ccc(cc2Cl)Cl)C3CCCCC3
Standard InChI: InChI=1S/C24H28Cl2N2O4/c1-16-11-17(7-10-22(16)32-15-24(30)31)13-28(19-5-3-2-4-6-19)14-23(29)27-21-9-8-18(25)12-20(21)26/h7-12,19H,2-6,13-15H2,1H3,(H,27,29)(H,30,31)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN(Cc2ccccc2)C3CCCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.106; 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 · AZM890