Molecule card · MolClass #6924

60129-60-4

60129-60-4: 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: 6924
InChIKey: QSIDJGUAAUSPMG-UHFFFAOYSA-N
Canonical SMILES: C=C4CC25(CCC1C(C)(CCCC1(C)C5(CCC4(C2)(OC3OC(CO)C(O)C(O)C3(O))))C(=O)O)
Standard InChI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)
Stored Murcko scaffold: O1CCCCC1OC23[CH]CC4(CCC5CCCCC5C4CC2)C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 60129-60-4