Molecule card · MolClass #25156

123092671

123092671: 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

Imported compound names: 123092671Liver Toxcicity · compound_name
MolClass ID: 25156
InChIKey: XDKMHMINQXATOR-RCFLUEAHSA-N
Canonical SMILES: COC(C(=O)C(O)C(C)O)C8Cc4cc3cc(OC2CC(OC1CC(O)C(O)C(C)O1)C(O)C(C)O2)c(C)c(O)c3c(O)c4C(=O)C8(OC7CC(OC6CC(O)C(OC5CC(C)(O)C(O)C(C)O5)C(C)O6)C(O)C(C)O7)
Standard InChI: InChI=1S/C52H76O24/c1-18-30(72-35-15-31(43(59)21(4)68-35)73-33-13-28(54)42(58)20(3)67-33)12-26-10-25-11-27(49(66-9)47(63)41(57)19(2)53)50(46(62)39(25)45(61)38(26)40(18)56)75-36-16-32(44(60)22(5)69-36)74-34-14-29(55)48(23(6)70-34)76-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-29,31-37,41-44,48-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,29-,31-,32-,33-,34-,35+,36+,37-,41+,42-,43-,44-,48+,49+,50+,51-,52+/m1/s1
Stored Murcko scaffold: O(c1ccc2cc3[CH]C(OC4OCCC(OC5OCC(OC6OCCCC6)CC5)C4)CCc3cc2c1)C7OCCC(OC8OCCCC8)C7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 23; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 358.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1085.147 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.394; 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.

Liver Toxcicity
Dataset #17 · 123092671