Molecule card · MolClass #92755

AZM774

AZM774: 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: 92755
InChIKey: PKKSDDOTWDEHSA-HZPDHXFCSA-N
Canonical SMILES: [H]C4(CCCCC4([H])(C(=O)N1CCN(CC1)c3nc2ccncc2s3))(C(=O)NC5(C#N)(CC5))
Standard InChI: InChI=1S/C22H26N6O2S/c23-14-22(6-7-22)26-19(29)15-3-1-2-4-16(15)20(30)27-9-11-28(12-10-27)21-25-17-5-8-24-13-18(17)31-21/h5,8,13,15-16H,1-4,6-7,9-12H2,(H,26,29)/t15-,16-/m1/s1
Stored Murcko scaffold: n1ccc2nc(sc2c1)N3CCN([CH]C4CCCCC4[CH]NC5CC5)CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.773; 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 · AZM774