Molecule card · MolClass #25458

103244983

103244983: 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: 103244983Liver Toxcicity · compound_name
MolClass ID: 25458
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Canonical SMILES: COc3cc4NC=NC(=Nc1ccc(F)c(c1)Cl)c4(cc3(OCCCN2CCOCC2))
Standard InChI: InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Stored Murcko scaffold: N1=CNc2ccc(OCCCN3CCOCC3)cc2C1=Nc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 103244983