Molecule card · MolClass #92436

AZM436

AZM436: 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: 92436
InChIKey: XWQFWBSOLVEUDU-UHFFFAOYSA-N
Canonical SMILES: [H]n3nc(NCc1cc(ccc1(OC))OC)c2c(nccc23)Oc4ccccc4
Standard InChI: InChI=1S/C21H20N4O3/c1-26-16-8-9-18(27-2)14(12-16)13-23-20-19-17(24-25-20)10-11-22-21(19)28-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25)
Stored Murcko scaffold: n1ccc2[nH]nc(NCc3ccccc3)c2c1Oc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.616; 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 · AZM436