Molecule card · MolClass #93061

AZM1083

AZM1083: 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: 93061
InChIKey: CMCWSTGGSPSOCO-INIZCTEOSA-N
Canonical SMILES: [H]C(C)(NC(=O)c3cccc2CCN(Cc1ccc(cc1)Cl)c23)c4ccc(cc4)C(=O)O
Standard InChI: InChI=1S/C25H23ClN2O3/c1-16(18-7-9-20(10-8-18)25(30)31)27-24(29)22-4-2-3-19-13-14-28(23(19)22)15-17-5-11-21(26)12-6-17/h2-12,16H,13-15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]c2cccc3c2N(Cc4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.916 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.785; 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 · AZM1083