Molecule card · MolClass #92259

AZM251

AZM251: 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: 92259
InChIKey: JPVDTQHICMAEST-UHFFFAOYSA-N
Canonical SMILES: [H]n2cnc1c(nc(N)nc12)Nc3cccc(c3)Br
Standard InChI: InChI=1S/C11H9BrN6/c12-6-2-1-3-7(4-6)16-10-8-9(15-5-14-8)17-11(13)18-10/h1-5H,(H4,13,14,15,16,17,18)
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3nc[nH]c13

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.

LOPAC 01136#865
6604931#9783
85147299#27460
26731886#28034
26731782#30319
26731880#30653
AZM148#92168

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.133 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.401; 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 · AZM251