Molecule card · MolClass #92187

AZM172

AZM172: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92187
InChIKey: HFZQHWABRPOZHE-UHFFFAOYSA-N
Canonical SMILES: Oc3ccc(CCNCCCCCCNC(=O)Nc1ccccc1)c2c3(nc(O)s2)
Standard InChI: InChI=1S/C22H28N4O3S/c27-18-11-10-16(20-19(18)26-22(29)30-20)12-15-23-13-6-1-2-7-14-24-21(28)25-17-8-4-3-5-9-17/h3-5,8-11,23,27H,1-2,6-7,12-15H2,(H,26,29)(H2,24,25,28)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCCCCCN[CH]Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.927; 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 · AZM172