Molecule card · MolClass #24950

8011-5574

8011-5574: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 8011-5574Compound aggregation · compound_name
MolClass ID: 24950
InChIKey: DUISCRIIYHFMHZ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C3=C(O)C(=O)N(c1ccc(F)cc1)C3(c2ccc(F)cc2)
Standard InChI: InChI=1S/C18H13F2NO3/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)14-8-6-13(20)7-9-14/h2-9,16,23H,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CC2c3ccccc3

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.

7976647#42702
14743355#43372
863412#45286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.661; 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.

Compound aggregation
Dataset #16 · 8011-5574