Molecule card · MolClass #92545

AZM549

AZM549: 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: 92545
InChIKey: HMZMHYDSYWEFGN-UHFFFAOYSA-N
Canonical SMILES: O=C5C=NN(c1ccc(c(c1)C(=O)NCC34(CC2CC(CC(C2)C3)C4))Cl)C(=O)N5
Standard InChI: InChI=1S/C21H23ClN4O3/c22-17-2-1-15(26-20(29)25-18(27)10-24-26)6-16(17)19(28)23-11-21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,23,28)(H,25,27,29)
Stored Murcko scaffold: N1=C[CH]N[CH]N1c2cccc([CH]NCC34CC5CC(CC(C5)C3)C4)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.886 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.713; 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 · AZM549