Molecule card · MolClass #92386

AZM384

AZM384: 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: 92386
InChIKey: PXQMPHKMJWQPRD-QGZVFWFLSA-N
Canonical SMILES: [H]C(O)(CNC(=O)c1cccc(C#N)c1)CN2CCC(CC2)Oc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C22H23Cl2N3O3/c23-20-5-4-19(11-21(20)24)30-18-6-8-27(9-7-18)14-17(28)13-26-22(29)16-3-1-2-15(10-16)12-25/h1-5,10-11,17-18,28H,6-9,13-14H2,(H,26,29)/t17-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]c3ccccc3)CC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.845; 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 · AZM384