Molecule card · MolClass #92809

AZM828

AZM828: 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: 92809
InChIKey: JOBQEJLXPYTGGO-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccccc3(nc2(C(CCSC)NC(=O)c1c(ccs1)Cl))
Standard InChI: InChI=1S/C16H16ClN3OS2/c1-22-8-7-13(20-16(21)14-10(17)6-9-23-14)15-18-11-4-2-3-5-12(11)19-15/h2-6,9,13H,7-8H2,1H3,(H,18,19)(H,20,21)
Stored Murcko scaffold: n1c2ccccc2[nH]c1CN[CH]c3sccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 111.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.578; 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 · AZM828