Molecule card · MolClass #92230

AZM220

AZM220: 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: 92230
InChIKey: KYRCFGCGHCJWNS-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc2nc(nn2(Cc1ccccc1))c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C21H18N4O2S/c26-28(27,19-14-8-3-9-15-19)24-21-22-20(18-12-6-2-7-13-18)23-25(21)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,22,23,24)
Stored Murcko scaffold: n1c(nn(c1NSc2ccccc2)Cc3ccccc3)-c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.899; 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 · AZM220