Molecule card · MolClass #92716

AZM733

AZM733: 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: 92716
InChIKey: VDSCLGPCJYTMEO-CKAQCJTGSA-N
Canonical SMILES: [H]C(C)(O)CNC(=O)C(c1ccccc1(F))N(C(=O)c2occc2Cl)c3ccc(cc3(OC))OC
Standard InChI: InChI=1S/C24H24ClFN2O6/c1-14(29)13-27-23(30)21(16-6-4-5-7-18(16)26)28(24(31)22-17(25)10-11-34-22)19-9-8-15(32-2)12-20(19)33-3/h4-12,14,21,29H,13H2,1-3H3,(H,27,30)/t14-,21?/m1/s1
Stored Murcko scaffold: o1cccc1[CH]N(c2ccccc2)Cc3ccccc3

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.

AZM724#92707
AZM734#92717
AZM736#92719
Brc1ccccc1CN(C(=O)c1occc1)c1ccccc1Br#152191
COc1ccc(cc1)N(Cc1ccc(F)cc1)C(=O)c1occc1#152236

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.909 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.901; 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 · AZM733