Molecule card · MolClass #92115

AZM79

AZM79: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92115
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Canonical SMILES: COc5ccccc5(C(=O)Nc1ccc(C)c(c1)N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)
Standard InChI: InChI=1S/C28H29N5O3/c1-19-8-9-20(30-27(34)22-6-4-5-7-26(22)36-3)16-25(19)33-18-29-24-11-10-21(17-23(24)28(33)35)32-14-12-31(2)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(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.

AZM119#92142
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.

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 · AZM79