Molecule card · MolClass #4170

66452-61-7

66452-61-7: 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: 4170
InChIKey: WMBRESALSWMMHD-UHFFFAOYSA-N
Canonical SMILES: CC(C)Sc1cc(ccc1(N))Cc2ccc(N)c(c2)SC(C)C
Standard InChI: InChI=1S/C19H26N2S2/c1-12(2)22-18-10-14(5-7-16(18)20)9-15-6-8-17(21)19(11-15)23-13(3)4/h5-8,10-13H,9,20-21H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.148; 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 · 66452-61-7