Molecule card · MolClass #92931

AZM952

AZM952: 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: 92931
InChIKey: SIJVOCXXIKNHDX-UHFFFAOYSA-N
Canonical SMILES: CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C20H20N4O3S/c1-13(2)28(26,27)16-10-8-14(9-11-16)17-12-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)(H,23,25)
Stored Murcko scaffold: n1cc(nc(c1)-c2ccccc2)[CH]Nc3ccccc3

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.

AZM953#92932

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.123; 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 · AZM952