Molecule card · MolClass #92979

AZM1000

AZM1000: 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: 92979
InChIKey: UWSFZWLFIGDKLA-FVGIMDHTSA-N
Canonical SMILES: [H]n6c(CC)c(c1c6(nc(nc1N2CC3([H])(C([H])(N)C3([H])(C2)))Sc4cnc5ccc[n+]([O-])c5(c4)))Cl
Standard InChI: InChI=1S/C21H20ClN7OS/c1-2-13-17(22)16-19(25-13)26-21(27-20(16)28-8-11-12(9-28)18(11)23)31-10-6-15-14(24-7-10)4-3-5-29(15)30/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,25,26,27)/t11-,12+,18+
Stored Murcko scaffold: n1cc(Sc2nc3[nH]ccc3c(n2)N4CC5CC5C4)cc6[nH+]cccc16

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: 453.95 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.827; 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 · AZM1000