Molecule card · MolClass #10715

756536

756536: 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: 756536HSP90 PPI Inhibition · compound_name
MolClass ID: 10715
InChIKey: RSNMKALYDFYCHF-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cc(nc(n1)N2CCCCC2)c3ccccc3
Standard InChI: InChI=1S/C16H16F3N3/c17-16(18,19)14-11-13(12-7-3-1-4-8-12)20-15(21-14)22-9-5-2-6-10-22/h1,3-4,7-8,11H,2,5-6,9-10H2
Stored Murcko scaffold: n1ccc(nc1N2CCCCC2)-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.

3243528#10199
3236267#10264
3239428#10272
3240994#10465
3235676#10980
3245383#11249
14730214#51739

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.693; 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.

HSP90 PPI Inhibition
Dataset #9 · 756536