Molecule card · MolClass #92385

AZM383

AZM383: 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: 92385
InChIKey: JOFFESJQUJHGCW-SSDOTTSWSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1nc(N)sc12)SCc3ccco3
Standard InChI: InChI=1S/C13H15N5O2S2/c1-7(5-19)15-10-9-11(16-12(14)22-9)18-13(17-10)21-6-8-3-2-4-20-8/h2-4,7,19H,5-6H2,1H3,(H3,14,15,16,17,18)/t7-/m1/s1
Stored Murcko scaffold: n1csc2cnc(nc12)SCc3occc3

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: 6; 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: 163.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.647; 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 · AZM383