Molecule card · MolClass #92792

AZM811

AZM811: 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: 92792
InChIKey: CUHHKRVQQVBABE-MHCCUNAPSA-N
Canonical SMILES: [H]C2(C[N+]1(CCC2(CC1))Cc3cc(on3)c4ccccc4)(OC(=O)C(C)(c5ccccc5)N6CCCCC6)
Standard InChI: InChI=1S/C31H38N3O3/c1-31(26-13-7-3-8-14-26,33-17-9-4-10-18-33)30(35)36-29-23-34(19-15-25(29)16-20-34)22-27-21-28(37-32-27)24-11-5-2-6-12-24/h2-3,5-8,11-14,21,25,29H,4,9-10,15-20,22-23H2,1H3/q+1/t25?,29-,31-,34?/m0/s1
Stored Murcko scaffold: n1oc(cc1C[N+]23CCC(CC2)C(O[CH]C(c4ccccc4)N5CCCCC5)C3)-c6ccccc6

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.286; 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 · AZM811