Molecule card · MolClass #11249

3245383

3245383: 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: 3245383HSP90 PPI Inhibition · compound_name
MolClass ID: 11249
InChIKey: ZIJDGZRQPGLGMG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c2cc(nc(n2)N3CCC(C)CC3)C(F)(F)F
Standard InChI: InChI=1S/C18H20F3N3O/c1-12-6-8-24(9-7-12)17-22-15(11-16(23-17)18(19,20)21)13-4-3-5-14(10-13)25-2/h3-5,10-12H,6-9H2,1-2H3
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
3235676#10980
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.116; 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 · 3245383