Molecule card · MolClass #92450

AZM450

AZM450: 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: 92450
InChIKey: QQBNDYARFVOEGW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
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.

AZM449#92449
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: 388.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.761; 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 · AZM450