Molecule card · MolClass #92548

AZM552

AZM552: 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: 92548
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c1ccc(C)c(c1)N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4
Standard InChI: InChI=1S/C24H29N5O2/c1-16(2)26-23(30)18-6-5-17(3)22(13-18)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(4)10-12-28/h5-8,13-16H,9-12H2,1-4H3,(H,26,30)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.891; 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 · AZM552