Molecule card · MolClass #25427

103176817

103176817: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103176817Liver Toxcicity · compound_name
MolClass ID: 25427
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Canonical SMILES: CCCCCC(O)C=CC1C(O)CC(=O)C1(CC=CCCCC(=O)O)
Standard InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Stored Murcko scaffold: [CH]1CCCC1

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.

Alprostadil#1945
55028-70-1#5365
2520-60-7#6533
29916-56-1#7512
55028-70-1#8245
1919398#13331
ZINC01591045#23917
103184407#25416
846669#28253
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
CCCCCC1C(=O)CCC1CC(=O)O#155957
CCCCCC1C(=O)CCC1CC(=O)OC#156004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.79; 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 · 103176817