Molecule card · MolClass #92148

AZM127

AZM127: 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: 92148
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc5NC(=O)OC3(CCN(CCc1nc(oc1(C))c2ccccc2)CC3)c5(c4)
Standard InChI: InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
Stored Murcko scaffold: n1c(occ1CCN2CCC3(O[CH]Nc4ccccc43)CC2)-c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.932; 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 · AZM127