Molecule card · MolClass #92172

AZM154

AZM154: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92172
InChIKey: VNXYBRUSQZZOGE-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)Cc1ccc(cc1)S(C)(=O)=O)C2CCN(CC2)CCC(c3ccccc3)c4ccc(cc4)NC(C)=O
Standard InChI: InChI=1S/C33H41N3O4S/c1-4-36(33(38)24-26-10-16-31(17-11-26)41(3,39)40)30-18-21-35(22-19-30)23-20-32(27-8-6-5-7-9-27)28-12-14-29(15-13-28)34-25(2)37/h5-17,30,32H,4,18-24H2,1-3H3,(H,34,37)
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
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.691; 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 · AZM154