Molecule card · MolClass #92141

AZM117

AZM117: 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: 92141
InChIKey: XAWOJZLTWLRVIH-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)Cc1ccc(cc1)S(N)(=O)=O)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C29H35N3O3S/c1-31(29(33)22-23-12-14-27(15-13-23)36(30,34)35)26-16-19-32(20-17-26)21-18-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,26,28H,16-22H2,1H3,(H2,30,34,35)
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
AZM128#92149
AZM142#92162
AZM154#92172
AZM155#92173
AZM158#92176
AZM290#92293
AZM292#92295
AZM296#92299
AZM297#92300
AZM299#92302
AZM300#92303
AZM318#92321
AZM423#92424
AZM454#92454
AZM461#92461

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.952; 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 · AZM117