Molecule card · MolClass #92546

AZM550

AZM550: 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: 92546
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)C(=O)NC5CCC5
Standard InChI: InChI=1S/C25H29N5O2/c1-17-6-7-18(24(31)27-19-4-3-5-19)14-23(17)30-16-26-22-9-8-20(15-21(22)25(30)32)29-12-10-28(2)11-13-29/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H,27,31)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4cccc([CH]NC5CCC5)c4

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: 431.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.909; 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 · AZM550