Structure of molecule 92135

Molecule card · MolClass #92135

AZM108

AZM108: 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
92135
InChIKey
PDSXUXCWTDUVSZ-UHFFFAOYSA-N
Canonical SMILES
O=C1NC(=Nc2ccccc12)c3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18)
Stored Murcko scaffold
N=1c2ccccc2[CH]NC1c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
84.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
267.24 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.542
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 · AZM108