Molecule card · MolClass #92142

AZM119

AZM119: 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: 92142
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)N4C=Nc3ccc(cc3C4(=O))N5CCN(C)CC5
Standard InChI: InChI=1S/C28H29N5O3/c1-19-7-8-21(30-27(34)20-5-4-6-23(15-20)36-3)16-26(19)33-18-29-25-10-9-22(17-24(25)28(33)35)32-13-11-31(2)12-14-32/h4-10,15-18H,11-14H2,1-3H3,(H,30,34)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4cccc(c4)N[CH]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.

AZM79#92115
AZM120#92143
AZM406#92408

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.489; 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 · AZM119