Molecule card · MolClass #92410

AZM409

AZM409: 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: 92410
InChIKey: COQNFUICOUPODA-SMDDNHRTSA-N
Canonical SMILES: [H]C(C)(c1cccc(C#N)c1)Sc3nc2NC(=O)Sc2c(n3)NC([H])(CO)CCC
Standard InChI: InChI=1S/C19H21N5O2S2/c1-3-5-14(10-25)21-16-15-17(24-19(26)28-15)23-18(22-16)27-11(2)13-7-4-6-12(8-13)9-20/h4,6-8,11,14,25H,3,5,10H2,1-2H3,(H2,21,22,23,24,26)/t11-,14+/m0/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
AZM394#92396

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.002; 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 · AZM409