Molecule card · MolClass #25054

124973750

124973750: 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: 124973750Liver Toxcicity · compound_name
MolClass ID: 25054
InChIKey: CFIUNEDKHWVQQS-SCLBCKFNSA-N
Canonical SMILES: CC(C(=O)ONC(CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1(F))C(=O)C(=O)Nc2ccccc2C(C)(C)C
Standard InChI: InChI=1S/C27H28F4N2O8/c1-13(23(37)25(38)32-17-8-6-5-7-14(17)27(2,3)4)26(39)41-33-18(9-10-20(35)36)19(34)12-40-24-21(30)15(28)11-16(29)22(24)31/h5-8,11,13,18,33H,9-10,12H2,1-4H3,(H,32,38)(H,35,36)/t13-,18+/m0/s1
Stored Murcko scaffold: O([CH]C[CH][CH]Nc1ccccc1)NC[CH]COc2ccccc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.537; 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 · 124973750