Molecule card · MolClass #92637

AZM649

AZM649: 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: 92637
InChIKey: OVNWHOGUZJEKAS-OAHLLOKOSA-N
Canonical SMILES: [H]C1(C)(CN(CCN1S(=O)(=O)c2ccccc2)Cc3cc(ccc3(OCC(=O)O))Cl)
Standard InChI: InChI=1S/C20H23ClN2O5S/c1-15-12-22(9-10-23(15)29(26,27)18-5-3-2-4-6-18)13-16-11-17(21)7-8-19(16)28-14-20(24)25/h2-8,11,15H,9-10,12-14H2,1H3,(H,24,25)/t15-/m1/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
AZM652#92640
AZM658#92646
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.927 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.842; 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 · AZM649