Molecule card · MolClass #92373

AZM371

AZM371: 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: 92373
InChIKey: LTHIETOWBQBYAF-MRVPVSSYSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1NC(=O)C=Nc12)SCc3cccc(F)c3(F)
Standard InChI: InChI=1S/C16H15F2N5O2S/c1-8(6-24)20-14-13-15(21-11(25)5-19-13)23-16(22-14)26-7-9-3-2-4-10(17)12(9)18/h2-5,8,24H,6-7H2,1H3,(H2,20,21,22,23,25)/t8-/m1/s1
Stored Murcko scaffold: N1=C[CH]Nc2nc(ncc12)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.

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: 124.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.543; 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 · AZM371