Molecule card · MolClass #5104

43218-55-9

43218-55-9: 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: 5104
InChIKey: QJUPHFMAIJZKSQ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCn4nc2ccc(C)c3c1ccc(cc1Sc4(c23))Cl
Standard InChI: InChI=1S/C20H22ClN3S/c1-4-23(5-2)10-11-24-20-19-16(22-24)9-6-13(3)18(19)15-8-7-14(21)12-17(15)25-20/h6-9,12H,4-5,10-11H2,1-3H3
Stored Murcko scaffold: n1[nH]c2Sc3ccccc3-c4cccc1c24

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.

43047-59-2#3073

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.929 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.176; 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.

Toxicity Benchmark
Dataset #5 · 43218-55-9