Molecule card · MolClass #92334

AZM331

AZM331: 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: 92334
InChIKey: GSQPHXFZLYFUQD-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C25H32Cl2N4O4S/c1-29(2)23-5-3-4-6-24(23)36(33,34)28-25(32)31-13-9-18(10-14-31)30-15-11-19(12-16-30)35-20-7-8-21(26)22(27)17-20/h3-8,17-19H,9-16H2,1-2H3,(H,28,32)
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)C3CCN([CH]NSc4ccccc4)CC3

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.

AZM186#92199
AZM187#92200
AZM188#92201
AZM189#92202
AZM190#92203
AZM191#92204
AZM192#92205
AZM199#92212
AZM306#92309
AZM327#92330
AZM328#92331
AZM329#92332
AZM330#92333
AZM334#92336
AZM335#92337

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.658; 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 · AZM331