Molecule card · MolClass #92857

AZM878

AZM878: 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: 92857
InChIKey: LXYSCROSLDLXCB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3c(c(C)nn3(c2ccccc2))C(=O)NCC(C)(C)C
Standard InChI: InChI=1S/C23H28N4O3S/c1-16-11-13-19(14-12-16)31(29,30)26-21-20(22(28)24-15-23(3,4)5)17(2)25-27(21)18-9-7-6-8-10-18/h6-14,26H,15H2,1-5H3,(H,24,28)
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
AZM853#92833
AZM863#92842
AZM868#92847
AZM869#92848
AZM877#92856
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.191; 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 · AZM878