Molecule card · MolClass #92829

AZM849

AZM849: 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: 92829
InChIKey: RUOCWECVFHBXNS-QKZQWPARSA-N
Canonical SMILES: [H]C3(C[N+]2(CCOCCc1ccccc1)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C31H43N2O3/c1-31(28-13-7-3-8-14-28,32-18-9-4-10-19-32)30(34)36-29-25-33(20-15-27(29)16-21-33)22-24-35-23-17-26-11-5-2-6-12-26/h2-3,5-8,11-14,27,29H,4,9-10,15-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(CCOCCc5ccccc5)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.624; 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 · AZM849