Molecule card · MolClass #25127

103770683

103770683: 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: 103770683Liver Toxcicity · compound_name
MolClass ID: 25127
InChIKey: LXTNJGAMDRIGPE-RMKNXTFCSA-M
Canonical SMILES: CCC#CC(C)C1(C=CC)(C(=O)N=C([O-])N(C)C1(=O))
Standard InChI: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,9-10H,5H2,1-4H3,(H,15,17,19)/p-1/b9-6+
Stored Murcko scaffold: [N]1C=N[CH]C[CH]1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.758; 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 · 103770683