Molecule card · MolClass #92549

AZM553

AZM553: 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: 92549
InChIKey: IMCCOPOXIDIESM-UHFFFAOYSA-N
Canonical SMILES: O=C3C=NN(c1ccc(c(c1)C(=O)NCC2CCCCC2)Cl)C(=O)N3
Standard InChI: InChI=1S/C17H19ClN4O3/c18-14-7-6-12(22-17(25)21-15(23)10-20-22)8-13(14)16(24)19-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,19,24)(H,21,23,25)
Stored Murcko scaffold: N1=C[CH]N[CH]N1c2cccc([CH]NCC3CCCCC3)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: 362.811 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.474; 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 · AZM553