Molecule card · MolClass #92955

AZM976

AZM976: 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: 92955
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Canonical SMILES: OCCCn3c(NC(=O)c1cccc(c1)[N+](=O)[O-])nc2ccccc23
Standard InChI: InChI=1S/C17H16N4O4/c22-10-4-9-20-15-8-2-1-7-14(15)18-17(20)19-16(23)12-5-3-6-13(11-12)21(24)25/h1-3,5-8,11,22H,4,9-10H2,(H,18,19,23)
Stored Murcko scaffold: n1c2ccccc2[nH]c1N[CH]c3ccccc3

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.

1373932#12854
1917492#13016
AZM63#92107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.625; 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 · AZM976