Molecule card · MolClass #92374

AZM372

AZM372: 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: 92374
InChIKey: NJGJIFFXQVCHPF-ZCFIWIBFSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1nc(N)sc12)SCc3csc(C)n3
Standard InChI: InChI=1S/C13H16N6OS3/c1-6(3-20)15-10-9-11(17-12(14)23-9)19-13(18-10)22-5-8-4-21-7(2)16-8/h4,6,20H,3,5H2,1-2H3,(H3,14,15,17,18,19)/t6-/m1/s1
Stored Murcko scaffold: n1csc2cnc(nc12)SCc3ncsc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.705; 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 · AZM372