Molecule card · MolClass #25234

103541455

103541455: 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: 103541455Liver Toxcicity · compound_name
MolClass ID: 25234
InChIKey: SEERZIQQUAZTOL-ANMDKAQQSA-N
Canonical SMILES: COCc2c(nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c2(c1ccc(F)cc1))C(C)C
Standard InChI: InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)-c2ccccc2

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.

1464973#11553
1160601#12427
1911405#18482
103770546#25134
844541#30609
17505554#31377
24821113#31635
49645600#32008
24830205#39964
24821705#40546

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 103541455