Molecule card · MolClass #25372

103212333

103212333: 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: 103212333Liver Toxcicity · compound_name
MolClass ID: 25372
InChIKey: LEZWWPYKPKIXLL-SFHVURJKSA-N
Canonical SMILES: c1cn(cn1)CC(OCc2ccc(cc2)Cl)c3ccc(cc3Cl)Cl
Standard InChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1
Stored Murcko scaffold: n1ccn(c1)CC(OCc2ccccc2)c3ccccc3

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.

Econazole nitrate#1433
Miconazole#1478
Isoconazole#1558
[O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1#151973
[O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1#151977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.465; 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 · 103212333