Molecule card · MolClass #92376

AZM374

AZM374: 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: 92376
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Canonical SMILES: [H]n2nnc1c(ccc(C#N)c12)NC(=O)Nc3ccccc3Br
Standard InChI: InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
Stored Murcko scaffold: n1nc2c(cccc2N[CH]Nc3ccccc3)[nH]1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.18; 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 · AZM374