Molecule card · MolClass #92920

AZM941

AZM941: 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: 92920
InChIKey: MMOOFFFQYJLTLQ-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)Nc1nc2ccc(cn2(n1))c3cncc(c3)S(=O)(=O)NC(C)(C)C
Standard InChI: InChI=1S/C17H21N7O3S/c1-17(2,3)23-28(26,27)13-7-12(8-19-9-13)11-5-6-14-20-15(21-16(25)18-4)22-24(14)10-11/h5-10,23H,1-4H3,(H2,18,21,22,25)
Stored Murcko scaffold: n1cccc(c1)-c2ccc3ncnn3c2

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.

AZM946#92925

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.937; 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 · AZM941