Molecule card · MolClass #92544

AZM548

AZM548: 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: 92544
InChIKey: BDSHHQZMJSYVRC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc3ncnc4c2c1CCCCc1c(nc2sc34)N5CCOCC5
Standard InChI: InChI=1S/C23H32N6OS/c1-3-28(4-2)10-9-24-21-20-19(25-15-26-21)18-16-7-5-6-8-17(16)22(27-23(18)31-20)29-11-13-30-14-12-29/h15H,3-14H2,1-2H3,(H,24,25,26)
Stored Murcko scaffold: n1cnc2c(sc3nc(c4c(c32)CCCC4)N5CCOCC5)c1

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.

1580764#14728
CCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3CCCCc3c12#151275

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.749; 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 · AZM548