Molecule card · MolClass #10267

2985365

2985365: 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: 2985365HSP90 PPI Inhibition · compound_name
MolClass ID: 10267
InChIKey: BIXFAKJKVRUCNU-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c2cc(nc(NCC1CCCO1)n2)c3ccccc3
Standard InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)14-9-13(11-5-2-1-3-6-11)21-15(22-14)20-10-12-7-4-8-23-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,20,21,22)
Stored Murcko scaffold: n1ccc(nc1NCC2OCCC2)-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.

3244132#10052
2991012#10263

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: 47.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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.

HSP90 PPI Inhibition
Dataset #9 · 2985365