Molecule card · MolClass #9041

63166-73-4

63166-73-4: 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: 9041
InChIKey: VOTNXJVGRXZYOA-LZCPFWRZSA-N
Canonical SMILES: CC(=O)OC7C(O)C(C)OC(OC1C(OC(C)C(O)C1(OC(C)=O))OC(=O)C2CCC6C(C2)OC4(CC(OC(=O)C=Cc3ccccc3)C(C)CO4)C56(CO5))C7(O)
Standard InChI: InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20+,21+,25-,26-,27+,28+,30-,31-,32-,33-,34+,35-,37+,38-,39-,40+/m1/s1
Stored Murcko scaffold: O([CH]C=Cc1ccccc1)C2CCOC3(OC4CC([CH]OC5OCCCC5OC6OCCCC6)CCC4C73OC7)C2

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.

63166-73-4#6090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 17; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 804.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.578; 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 · 63166-73-4