Molecule card · MolClass #10980

3235676

3235676: 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: 3235676HSP90 PPI Inhibition · compound_name
MolClass ID: 10980
InChIKey: JWXDAUCRRAYRDS-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)c2nc(cc(n2)C(F)(F)F)c3ccc(F)cc3
Standard InChI: InChI=1S/C17H17F4N3/c1-11-6-8-24(9-7-11)16-22-14(10-15(23-16)17(19,20)21)12-2-4-13(18)5-3-12/h2-5,10-11H,6-9H2,1H3
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
756536#10715
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: 339.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.362; 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 · 3235676