Molecule card · MolClass #92100

AZM35

AZM35: 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: 92100
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(cc3(NC(=O)c1ccc(cc1)OCc2cscn2))NC(=O)c4cccc(c4)N5CCOCC5
Standard InChI: InChI=1S/C29H28N4O4S/c1-20-5-8-23(31-29(35)22-3-2-4-25(15-22)33-11-13-36-14-12-33)16-27(20)32-28(34)21-6-9-26(10-7-21)37-17-24-18-38-19-30-24/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,31,35)(H,32,34)
Stored Murcko scaffold: n1cscc1COc2ccc(cc2)[CH]Nc3cccc(c3)N[CH]c4cccc(c4)N5CCOCC5

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.648; 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 · AZM35