Molecule card · MolClass #92822

AZM842

AZM842: 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: 92822
InChIKey: MOQMSSOYEONBHV-SXBWKGCASA-N
Canonical SMILES: [H]C3(C[N+]2(CCCOc1ccc(F)cc1)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C30H40FN2O3/c1-30(25-9-4-2-5-10-25,32-17-6-3-7-18-32)29(34)36-28-23-33(20-15-24(28)16-21-33)19-8-22-35-27-13-11-26(31)12-14-27/h2,4-5,9-14,24,28H,3,6-8,15-23H2,1H3/q+1/t24?,28-,30-,33?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(CCCOc5ccccc5)CCC3CC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.192; 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 · AZM842