Molecule card · MolClass #92652

AZM664

AZM664: 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: 92652
InChIKey: SNMDUARWLPWWOD-INIZCTEOSA-N
Canonical SMILES: [H]C1(C)(CN(CCN1S(=O)(=O)c2ccccc2)Cc3cc(ccc3(OC(C)(C)C(=O)O))Cl)
Standard InChI: InChI=1S/C22H27ClN2O5S/c1-16-14-24(11-12-25(16)31(28,29)19-7-5-4-6-8-19)15-17-13-18(23)9-10-20(17)30-22(2,3)21(26)27/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,27)/t16-/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
AZM658#92646
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: 7; 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: 3.478; 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 · AZM664