Molecule card · MolClass #92417

AZM416

AZM416: 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: 92417
InChIKey: XBJQRDCFABQBGT-CQSZACIVSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C2=NNC(=O)c1ccccc12)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C23H24Cl2N4O4/c24-19-6-5-16(11-20(19)25)33-15-7-9-29(10-8-15)13-14(30)12-26-23(32)21-17-3-1-2-4-18(17)22(31)28-27-21/h1-6,11,14-15,30H,7-10,12-13H2,(H,26,32)(H,28,31)/t14-/m1/s1
Stored Murcko scaffold: N=1N[CH]c2ccccc2C1[CH]NCCCN3CCC(Oc4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.419; 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 · AZM416