Molecule card · MolClass #92185

AZM170

AZM170: 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: 92185
InChIKey: ZMVSQESVVQLQPQ-UHFFFAOYSA-N
Canonical SMILES: Oc3ccc(CCNCCCCCCOCCc1ccccc1)c2c3(nc(O)s2)
Standard InChI: InChI=1S/C23H30N2O3S/c26-20-11-10-19(22-21(20)25-23(27)29-22)12-15-24-14-6-1-2-7-16-28-17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCCCCCOCCc3ccccc3

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.

AZM276#92280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.899; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM170