Molecule card · MolClass #92382

AZM380

AZM380: 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: 92382
InChIKey: BJILNBJSTFTMIK-MRVPVSSYSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1nc(N)cnc12)SCc3cccc(F)c3(F)
Standard InChI: InChI=1S/C16H16F2N6OS/c1-8(6-25)21-14-13-15(22-11(19)5-20-13)24-16(23-14)26-7-9-3-2-4-10(17)12(9)18/h2-5,8,25H,6-7H2,1H3,(H3,19,21,22,23,24)/t8-/m1/s1
Stored Murcko scaffold: n1ccnc2cnc(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.

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: 135.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.514; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM380