Molecule card · MolClass #25082

124960991

124960991: 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: 124960991Liver Toxcicity · compound_name
MolClass ID: 25082
InChIKey: YEKQSSHBERGOJK-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)OCc1cccc(COC(=O)NC)n1
Standard InChI: InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)
Stored Murcko scaffold: n1ccccc1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.086; 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 · 124960991