Molecule card · MolClass #92200

AZM187

AZM187: 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: 92200
InChIKey: HFWLILWGBZWYRI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(c(C)c4Cl)Cl
Standard InChI: InChI=1S/C25H31Cl2N3O4S/c1-17-3-5-21(6-4-17)35(32,33)28-25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-23-8-7-22(26)18(2)24(23)27/h3-8,19-20H,9-16H2,1-2H3,(H,28,31)
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
AZM188#92201
AZM189#92202
AZM190#92203
AZM191#92204
AZM192#92205
AZM199#92212
AZM306#92309
AZM327#92330
AZM328#92331
AZM329#92332
AZM330#92333
AZM331#92334
AZM334#92336
AZM335#92337

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: 87.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.112; 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 · AZM187