Molecule card · MolClass #92910

AZM931

AZM931: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92910
InChIKey: GVMNNUOOILCXIW-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccc(C#N)cc3(c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2(c1ccc(F)cc1))
Standard InChI: InChI=1S/C20H15F4N3O3S/c21-14-7-5-13(6-8-14)19-15(16-10-12(11-25)4-9-17(16)26-19)2-1-3-18(28)27-31(29,30)20(22,23)24/h4-10,26H,1-3H2,(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccc3[nH]2

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 00860#404
47165-04-8#6124
47165-04-8#8059
132496#9646
445#18958
534#19044
538#19048
2182#20644
2299#20749
2460#20905
3831#22204
3834#22207
4146#22503
4327#22677
4655#22989
4783#23111
47195318#27699
864151#29943
47198176#30034
7975326#31505

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 111.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.307; 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 · AZM931