Molecule card · MolClass #24633

2154-0028

2154-0028: 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: 2154-0028Compound aggregation · compound_name
MolClass ID: 24633
InChIKey: CPUBFFBWQITRFR-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)c2cc(ccc2Cl)Br
Standard InChI: InChI=1S/C14H8BrClF3NO/c15-9-4-5-12(16)11(7-9)13(21)20-10-3-1-2-8(6-10)14(17,18)19/h1-7H,(H,20,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
307235#11169
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1491311#12669

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.338; 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 · 2154-0028