Molecule card · MolClass #92198

AZM185

AZM185: 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: 92198
InChIKey: HUIKQSVWWLYLJZ-UHFFFAOYSA-N
Canonical SMILES: [H]n4nc2cccc(Oc1ccc(cc1)S(C)(=O)=O)c2c4(NCc3cc(ccc3(OC))OC)
Standard InChI: InChI=1S/C23H23N3O5S/c1-29-17-9-12-20(30-2)15(13-17)14-24-23-22-19(25-26-23)5-4-6-21(22)31-16-7-10-18(11-8-16)32(3,27)28/h4-13H,14H2,1-3H3,(H2,24,25,26)
Stored Murcko scaffold: n1[nH]c(NCc2ccccc2)c3c1cccc3Oc4ccccc4

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.

AZM184#92197
AZM246#92254
AZM247#92255

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.14; 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 · AZM185