Molecule card · MolClass #7689

21362-69-6

21362-69-6: 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: 7689
InChIKey: IVDYZAAPOLNZKG-KWHRADDSSA-N
Canonical SMILES: COC1(CCCC1)OC3CCC4C5CCC2CC6C(CC2(C)C5(CCC34(C)))S6
Standard InChI: InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1
Stored Murcko scaffold: O(C1CCCC1)C2CCC3C2CCC4C3CCC5CC6SC6CC54

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.

21362-69-6#2408

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.238; 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.

Ames Categorization
Dataset #6 · 21362-69-6