Molecule card · MolClass #25171

103651392

103651392: 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: 103651392Liver Toxcicity · compound_name
MolClass ID: 25171
InChIKey: GBBJCSTXCAQSSJ-JVZYCSMKSA-N
Canonical SMILES: CC1=CN(C(=O)NC1(=O))C2OC(CO)C(O)C2(F)
Standard InChI: InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
Stored Murcko scaffold: O1CCCC1N2C=C[CH]N[CH]2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.191; 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 · 103651392