Molecule card · MolClass #92646

AZM658

AZM658: 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: 92646
InChIKey: SZXBYKZAJAJDDC-IBGZPJMESA-N
Canonical SMILES: [H]C1(CCC)(CN(CCN1S(=O)(=O)c2ccccc2)Cc3cc(ccc3(OCC(=O)O))Cl)
Standard InChI: InChI=1S/C22H27ClN2O5S/c1-2-6-19-15-24(11-12-25(19)31(28,29)20-7-4-3-5-8-20)14-17-13-18(23)9-10-21(17)30-16-22(26)27/h3-5,7-10,13,19H,2,6,11-12,14-16H2,1H3,(H,26,27)/t19-/m0/s1
Stored Murcko scaffold: S(c1ccccc1)N2CCN(Cc3ccccc3)CC2

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.

AZM254#92262
AZM624#92614
AZM630#92620
AZM631#92621
AZM636#92626
AZM648#92636
AZM649#92637
AZM652#92640
AZM664#92652
Clc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1#154797

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.769; 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 · AZM658