Molecule card · MolClass #25201

103585278

103585278: 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: 103585278Liver Toxcicity · compound_name
MolClass ID: 25201
InChIKey: XUFXOAAUWZOOIT-SXARVLRPSA-N
Canonical SMILES: CC4OC(OC1C(O)C(O)C(OC1(CO))OC2C(O)C(O)C(O)OC2(CO))C(O)C(O)C4(NC3C=C(CO)C(O)C(O)C3(O))
Standard InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
Stored Murcko scaffold: O1CCCC(OC2OCC(OC3OCC(NC4C=CCCC4)CC3)CC2)C1

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.

49675038#30987
26719884#35878
CC1OC(OC2C(O)C(O)C(OC2CO)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O#156059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 19; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 14; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 321.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 645.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: -5.53; 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 · 103585278