Molecule card · MolClass #92785

AZM804

AZM804: 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: 92785
InChIKey: HGCBZJDOYPMNEY-UHFFFAOYSA-N
Canonical SMILES: OCCN1C=Cc2c(cccc2(C1(=O)))NC(=O)Cc3ccc(c(c3)C(F)(F)F)Cl
Standard InChI: InChI=1S/C20H16ClF3N2O3/c21-16-5-4-12(10-15(16)20(22,23)24)11-18(28)25-17-3-1-2-14-13(17)6-7-26(8-9-27)19(14)29/h1-7,10,27H,8-9,11H2,(H,25,28)
Stored Murcko scaffold: n1ccc2c(c1)cccc2N[CH]Cc3ccccc3

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.

AZM807#92788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.318; 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 · AZM804