Molecule card · MolClass #12766

1561056

1561056: 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: 12766
InChIKey: UUQUDDNWSQJGTH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1cc(cc(c1)SCCC2CCCCN2)C(C)(C)C
Standard InChI: InChI=1S/C21H29NS/c1-20(2,3)16-13-17(21(4,5)6)15-19(14-16)23-12-10-18-9-7-8-11-22-18/h7-9,11,13-15H,10,12H2,1-6H3
Stored Murcko scaffold: n1ccccc1CCSc2ccccc2

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.

1777569#11328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.367; 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.

Xenopus Actin Polymerization
Dataset #12 · 1561056