Structure of molecule 25163

Molecule card · MolClass #25163

103689672

103689672: 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
103689672Liver Toxcicity · compound_name
MolClass ID
25163
InChIKey
KPSRODZRAIWAKH-SNVBAGLBSA-N
Canonical SMILES
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O
Standard InChI
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)C2CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.155 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.184
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 · 103689672