Molecule card · MolClass #92877

AZM898

AZM898: 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: 92877
InChIKey: LXEUJQNDOXTGHH-NRFANRHFSA-N
Canonical SMILES: [H]C3(CC)(CN(CCN3(C1CCN(CC1)Cc2ccc(cc2(F))Cl))c4ncc(cc4Cl)C(=O)NCC)
Standard InChI: InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
Stored Murcko scaffold: n1ccccc1N2CCN(CC2)C3CCN(Cc4ccccc4)CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.627; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM898