Molecule card · MolClass #92396

AZM394

AZM394: 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: 92396
InChIKey: QBTGEPDYFFOCND-MRVPVSSYSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1NC(=O)Sc12)SCc3ccccc3(F)
Standard InChI: InChI=1S/C15H15FN4O2S2/c1-8(6-21)17-12-11-13(20-15(22)24-11)19-14(18-12)23-7-9-4-2-3-5-10(9)16/h2-5,8,21H,6-7H2,1H3,(H2,17,18,19,20,22)/t8-/m1/s1
Stored Murcko scaffold: n1cc2S[CH]Nc2nc1SCc3ccccc3

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.

AZM146#92166
AZM268#92272
AZM409#92410

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: 137.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.22; 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 · AZM394