Molecule card · MolClass #92833

AZM853

AZM853: 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: 92833
InChIKey: ZHZJHDVPDAOZPP-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c3c(C)nn(c1ccccc1)c3(NS(=O)(=O)c2ccc(C)cc2)
Standard InChI: InChI=1S/C21H24N4O3S/c1-14(2)22-21(26)19-16(4)23-25(17-8-6-5-7-9-17)20(19)24-29(27,28)18-12-10-15(3)11-13-18/h5-14,24H,1-4H3,(H,22,26)
Stored Murcko scaffold: n1ccc(NSc2ccccc2)n1-c3ccccc3

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.

LOPAC 00638#1015
AZM693#92679
AZM844#92824
AZM847#92827
AZM851#92831
AZM863#92842
AZM868#92847
AZM869#92848
AZM877#92856
AZM878#92857
AZM879#92858
AZM887#92866
AZM888#92867

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.601; 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 · AZM853