Molecule card · MolClass #93027

AZM1048

AZM1048: 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: 93027
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Canonical SMILES: [H]n3c4ccc(cc4(nc3(c1cccc(c1)c2ccccc2)))S(=O)(=O)CC
Standard InChI: InChI=1S/C21H18N2O2S/c1-2-26(24,25)18-11-12-19-20(14-18)23-21(22-19)17-10-6-9-16(13-17)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,22,23)
Stored Murcko scaffold: n1c2ccccc2[nH]c1-c3cccc(c3)-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.

764#19273
821#19328
3052#21471
3839#22212
3936#22303
4650#22985
4704#23037

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.089; 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 · AZM1048