Molecule card · MolClass #92435

AZM435

AZM435: 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: 92435
InChIKey: QOHFBKIKGAINLL-UHFFFAOYSA-N
Canonical SMILES: Nc3ccc4nc(SCC(=O)NC1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)sc4(c3)
Standard InChI: InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
Stored Murcko scaffold: n1c(sc2ccccc12)SC[CH]NC3CCN(Cc4ccccc4)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.746; 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 · AZM435