Molecule card · MolClass #92801

AZM820

AZM820: 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: 92801
InChIKey: BTNKJHBSKAVDTH-MDKSCVCMSA-N
Canonical SMILES: [H]C2(C[N+]1(CCC2(CC1))Cc3nc4ccc(C)cc4(o3))(OC(=O)C(C)(c5ccccc5)N6CCCCC6)
Standard InChI: InChI=1S/C30H38N3O3/c1-22-11-12-25-26(19-22)35-28(31-25)21-33-17-13-23(14-18-33)27(20-33)36-29(34)30(2,24-9-5-3-6-10-24)32-15-7-4-8-16-32/h3,5-6,9-12,19,23,27H,4,7-8,13-18,20-21H2,1-2H3/q+1/t23?,27?,30-,33?/m0/s1
Stored Murcko scaffold: n1c(oc2ccccc12)C[N+]34CCC(CC3)C(O[CH]C(c5ccccc5)N6CCCCC6)C4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.288; 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 · AZM820