Molecule card · MolClass #25170

103654804

103654804: 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: 103654804Liver Toxcicity · compound_name
MolClass ID: 25170
InChIKey: ZFGMDIBRIDKWMY-PASTXAENSA-N
Canonical SMILES: CC(=O)NC4C(O)C(O)C(COS(=O)(=O)O)OC4(OC3C(O)C(O)C(OC2C(O)OC(OC1C(O)C(OS(=O)(=O)O)C(O)OC1(C(=O)O))C(OS(=O)(=O)O)C2(CS(=O)(=O)O))OC3(C(=O)O))
Standard InChI: InChI=1S/C26H41NO34S4/c1-4(28)27-7-9(30)8(29)6(2-52-63(43,44)45)53-24(7)56-15-10(31)11(32)25(58-19(15)21(36)37)55-13-5(3-62(40,41)42)14(60-64(46,47)48)26(59-22(13)38)57-16-12(33)17(61-65(49,50)51)23(39)54-18(16)20(34)35/h5-19,22-26,29-33,38-39H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23?,24+,25+,26-/m0/s1
Stored Murcko scaffold: O1CCCC(OC2OCC(OC3OCC(OC4OCCCC4)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 35; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 14; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 588.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1039.856 g/mol; CDK 2.12 · 2026-08-19
XLogP: -11.463; 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 · 103654804