Molecule card · MolClass #92260

AZM252

AZM252: 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: 92260
InChIKey: LTSQDQVTNREIAO-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(N)c2cc(ccc2(n1))NCc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C15H13Cl2N5/c16-11-3-1-8(5-12(11)17)7-20-9-2-4-13-10(6-9)14(18)22-15(19)21-13/h1-6,20H,7H2,(H4,18,19,21,22)
Stored Murcko scaffold: n1cnc2ccc(cc2c1)NCc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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 · AZM252