Molecule card · MolClass #92092

AZM18

AZM18: 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: 92092
InChIKey: NPKHWEBWIFDKHH-LLVKDONJSA-N
Canonical SMILES: [H]C(CC)(CO)Nc2nc(nc1nc(N)sc12)SCc3ccccc3
Standard InChI: InChI=1S/C16H19N5OS2/c1-2-11(8-22)18-13-12-14(19-15(17)24-12)21-16(20-13)23-9-10-6-4-3-5-7-10/h3-7,11,22H,2,8-9H2,1H3,(H3,17,18,19,20,21)/t11-/m1/s1
Stored Murcko scaffold: n1csc2cnc(nc12)SCc3ccccc3

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.

AZM19#92093
AZM218#92228
AZM223#92233
AZM235#92244
AZM355#92357
AZM393#92395

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.308; 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 · AZM18