Structure of molecule 8556

Molecule card · MolClass #8556

11012-59-2

11012-59-2: 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
8556
InChIKey
SEBIKDIMAPSUBY-WVYSOSTKSA-N
Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))C=CC=C(C)C(=O)OC4OC(COC3OC(CO)C(O)C(O)C3(O))C(O)C(O)C4(O)
Standard InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9-,20-10+,21-13-,22-14+/t23-,24-,25-,26?,27-,28-,29-,30?,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
Stored Murcko scaffold
O([CH]C=CC=CC=CC=CC=CC=CC=C[CH]OC1OC(COC2OCCCC2)CCC1)C3OC(COC4OCCCC4)CCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
24
CDK 2.12 · 2026-08-19
Hydrogen bond donors
14
CDK 2.12 · 2026-08-19
Rotatable bonds
20
CDK 2.12 · 2026-08-19
Topological polar surface area
391.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
976.966 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.214
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 11012-59-2