Molecule card · MolClass #92449

AZM449

AZM449: 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: 92449
InChIKey: XPXGYINSBORUMM-UHFFFAOYSA-N
Canonical SMILES: c1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
Stored Murcko scaffold: n1ccn(c1)-c2ccc(Oc3nccc(n3)Oc4ccc5OCOc5c4)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.

AZM450#92450
AZM451#92451

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.446; 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 · AZM449