Structure of molecule 92606

Molecule card · MolClass #92606

AZM616

AZM616: 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
92606
InChIKey
SJNDRKWPSCLZAX-UHFFFAOYSA-N
Canonical SMILES
CCCCOc2nc(N)c3NC(=O)N(Cc1cccc(CC(=O)O)c1)c3(n2)
Standard InChI
InChI=1S/C18H21N5O4/c1-2-3-7-27-17-21-15(19)14-16(22-17)23(18(26)20-14)10-12-6-4-5-11(8-12)9-13(24)25/h4-6,8H,2-3,7,9-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22)
Stored Murcko scaffold
n1cnc2c(c1)N[CH]N2Cc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
130.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.078
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 · AZM616