Molecule card · MolClass #25416

103184407

103184407: 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: 103184407Liver Toxcicity · compound_name
MolClass ID: 25416
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Canonical SMILES: CCCCC(C)(O)CC=CC1C(O)CC(=O)C1(CCCCCCC(=O)OC)
Standard InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/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
103176817#25427
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.567; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103184407