Molecule card · MolClass #7282

86247-86-1

86247-86-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7282
InChIKey: GEKRLAMHPJMGFS-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(O)COc2cccc1CC(O)COc12
Standard InChI: InChI=1S/C15H23NO4/c1-10(2)16-7-13(18)9-19-14-5-3-4-11-6-12(17)8-20-15(11)14/h3-5,10,12-13,16-18H,6-9H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2CCC1

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.

Tocopherol (R,S)#1612
Trolox#1729
.#2192
58-95-7#2591
59-02-9#6113
81486-22-8#8496
4345-03-3#8914
HMDB02902#24081
HMDB06327#24197
103770687#25126
103282296#25331
81066549#27660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.583; 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 · 86247-86-1
Ames Categorization
Dataset #6 · 86247-86-1