Molecule card · MolClass #8510

57817-89-7

57817-89-7: 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: 8510
InChIKey: UEDUENGHJMELGK-VORPHECYSA-N
Canonical SMILES: C=C5CC26(CCC1C(C)(CCCC1(C)C6(CCC5(C2)(OC4OC(CO)C(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))))C(=O)OC7OC(CO)C(O)C(O)C7(O))
Standard InChI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18+,19-,20?,21?,22+,23?,24?,25+,26-,27+,28-,29?,30-,31+,32+,33+,35-,36-,37-,38-/m1/s1
Stored Murcko scaffold: O([CH]C1CCCC2C1CCC34C[CH]C(OC5OCCCC5OC6OCCCC6)(CCC23)C4)C7OCCCC7

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.

64432-06-0#5999

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 294.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 804.874 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.043; 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 · 57817-89-7