Molecule card · MolClass #92980

AZM1001

AZM1001: 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: 92980
InChIKey: UIZFNZSXBOVZDP-LLVKDONJSA-N
Canonical SMILES: [H]n5c(CC)c(c1c5(nc(nc1N2CCC([H])(N)C2)Sc3cnc4ccc[n+]([O-])c4(c3)))Cl
Standard InChI: InChI=1S/C20H20ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
Stored Murcko scaffold: n1cc(Sc2nc3[nH]ccc3c(n2)N4CCCC4)cc5[nH+]cccc15

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.931; 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 · AZM1001