Molecule card · MolClass #25173

103724218

103724218: 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: 103724218Liver Toxcicity · compound_name
MolClass ID: 25173
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Canonical SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1(F))C2OC(C)C(O)C2(O)
Standard InChI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
Stored Murcko scaffold: N1=CC=CN([CH]1)C2OCCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.787; 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 · 103724218