Molecule card · MolClass #8496

81486-22-8

81486-22-8: 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: 8496
InChIKey: OMCPLEZZPVJJIS-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(O)COc2cccc1CC(COc12)O[N+](=O)[O-]
Standard InChI: InChI=1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(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
86247-86-1#7282
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.535; 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 · 81486-22-8