Molecule card · MolClass #3931

87625-62-5

87625-62-5: 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: 3931
InChIKey: GPHSJPVUEZFIDE-UHFFFAOYSA-N
Canonical SMILES: CC2CC3(C=C(C)C1(CC1)C(C)(O)C3(C2(=O)))(OC4OC(CO)C(O)C(O)C4(O))
Standard InChI: InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3
Stored Murcko scaffold: O1CCCCC1OC23C=CC4(CC4)CC3[CH]CC2

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.

87625-62-5#8625

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.362; 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 · 87625-62-5