Molecule card · MolClass #92621

AZM631

AZM631: 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: 92621
InChIKey: YEPKGHKIZDVJEY-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCN(CC1)S(=O)(=O)c2ccc(F)cc2))Cl
Standard InChI: InChI=1S/C19H20ClFN2O5S/c20-15-1-6-18(28-13-19(24)25)14(11-15)12-22-7-9-23(10-8-22)29(26,27)17-4-2-16(21)3-5-17/h1-6,11H,7-10,12-13H2,(H,24,25)
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
AZM636#92626
AZM648#92636
AZM649#92637
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: 442.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.543; 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 · AZM631