Molecule card · MolClass #92969

AZM990

AZM990: 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: 92969
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Canonical SMILES: [H]C(C)(O)C(=O)N1CCN(CC1)Cc3c(C)c2nc(nc(c2s3)N4CCOCC4)c5cnc(N)nc5
Standard InChI: InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
Stored Murcko scaffold: n1cncc(c1)-c2nc3cc(sc3c(n2)N4CCOCC4)CN5CC[N]CC5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.625; 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 · AZM990