Molecule card · MolClass #25262

103460177

103460177: 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: 103460177Liver Toxcicity · compound_name
MolClass ID: 25262
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Canonical SMILES: CCCCCc1cc(O)c(c(O)c1)C2C=C(C)CCC2(C(=C)C)
Standard InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2C=CCCC2

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.

CC(=O)C1C(c2ccccc2)C(C(C)=O)=C(O)CC1(C)O#153553

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.804; 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 · 103460177