Molecule card · MolClass #92424

AZM423

AZM423: 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: 92424
InChIKey: KAKJJTGEJYQYHN-MUUNZHRXSA-N
Canonical SMILES: [H]C(CCN1CCC(CC1)N(CC)C(=O)Cc2ccc(cc2)S(C)(=O)=O)(c3ccc(cc3)S(C)(=O)=O)c4cc(F)c(F)c(F)c4
Standard InChI: InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4

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.

AZM83#92119
AZM84#92120
AZM97#92127
AZM114#92138
AZM117#92141
AZM128#92149
AZM142#92162
AZM154#92172
AZM155#92173
AZM158#92176
AZM290#92293
AZM292#92295
AZM296#92299
AZM297#92300
AZM299#92302
AZM300#92303
AZM318#92321
AZM454#92454
AZM461#92461

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.441; 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 · AZM423