Molecule card · MolClass #92444

AZM444

AZM444: 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: 92444
InChIKey: KYUIBCCUKPQZSS-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(cc3(NC(=O)c1ccc(cc1)OCc2ccccn2))NC(=O)c4ccnc(c4)N5CCOCC5
Standard InChI: InChI=1S/C30H29N5O4/c1-21-5-8-24(33-30(37)23-11-13-32-28(18-23)35-14-16-38-17-15-35)19-27(21)34-29(36)22-6-9-26(10-7-22)39-20-25-4-2-3-12-31-25/h2-13,18-19H,14-17,20H2,1H3,(H,33,37)(H,34,36)
Stored Murcko scaffold: n1ccc([CH]Nc2cccc(c2)N[CH]c3ccc(OCc4ncccc4)cc3)cc1N5CCOCC5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.057; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM444