Molecule card · MolClass #3113

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: 3113
InChIKey: SEBIKDIMAPSUBY-UHFFFAOYSA-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
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.

11012-59-2#8556

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 Å²; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 11012-59-2