Molecule card · MolClass #24775

8011-4278

8011-4278: 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: 8011-4278Compound aggregation · compound_name
MolClass ID: 24775
InChIKey: KAKRJZBEZDAWPT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)CC(Nc2cccc(c2)C(F)(F)F)C3(=O)
Standard InChI: InChI=1S/C18H15F3N2O3/c1-26-14-7-5-13(6-8-14)23-16(24)10-15(17(23)25)22-12-4-2-3-11(9-12)18(19,20)21/h2-9,15,22H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3

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.

860820#33749
24794194#34689
24794890#39695
24785707#40663
4258095#43495
14735755#45815
14736359#47369
4259889#47531
16953639#48409

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.41; 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.

Compound aggregation
Dataset #16 · 8011-4278