Molecule card · MolClass #92967

AZM988

AZM988: 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: 92967
InChIKey: KLFSEZJCLYBFKQ-WXYNYTDUSA-N
Canonical SMILES: [H]C3(NC(=O)C(=NOCC1=CC(=O)C(O)=CN1(O))c2csc(N)n2)(C(=O)N(OS(=O)(=O)O)C3(C)(C))
Standard InChI: InChI=1S/C16H18N6O10S2/c1-16(2)12(14(26)22(16)32-34(28,29)30)19-13(25)11(8-6-33-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,6,12,24,27H,5H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30)/b20-11-/t12-/m1/s1
Stored Murcko scaffold: N(OCC1=C[CH]C=CN1)=C([CH]NC2[CH][N]C2)c3ncsc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 270.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.055; 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 · AZM988