Molecule card · MolClass #92815

AZM834

AZM834: 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: 92815
InChIKey: JHOZGFQMXDYMCZ-TZVITEJDSA-N
Canonical SMILES: [H]C3(C[N+]2(CCCc1cncnc1)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C28H39N4O2/c1-28(25-10-4-2-5-11-25,31-14-6-3-7-15-31)27(33)34-26-21-32(17-12-24(26)13-18-32)16-8-9-23-19-29-22-30-20-23/h2,4-5,10-11,19-20,22,24,26H,3,6-9,12-18,21H2,1H3/q+1/t24?,26-,28-,32?/m0/s1
Stored Murcko scaffold: n1cncc(c1)CCC[N+]23CCC(CC2)C(O[CH]C(c4ccccc4)N5CCCCC5)C3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.879; 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 · AZM834