Molecule card · MolClass #92843

AZM864

AZM864: 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: 92843
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(nn1)N4CC(COc2ccc(cc2)c3noc(C)n3)C4
Standard InChI: InChI=1S/C18H19N5O2/c1-12-3-8-17(21-20-12)23-9-14(10-23)11-24-16-6-4-15(5-7-16)18-19-13(2)25-22-18/h3-8,14H,9-11H2,1-2H3
Stored Murcko scaffold: n1nc(ccc1)N2CC(COc3ccc(cc3)-c4nocn4)C2

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: 4; 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: 77.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.426; 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 · AZM864