Structure of molecule 10186

Molecule card · MolClass #10186

3233360

3233360: 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
3233360HSP90 PPI Inhibition · compound_name
MolClass ID
10186
InChIKey
RNEYIIQDKLIATI-UHFFFAOYSA-N
Canonical SMILES
O=C(c1cccc(F)c1)N2CCC3(CC2)(CN(C3)c4cccc(c4)c5ccccc5)
Standard InChI
InChI=1S/C26H25FN2O/c27-23-10-4-9-22(16-23)25(30)28-14-12-26(13-15-28)18-29(19-26)24-11-5-8-21(17-24)20-6-2-1-3-7-20/h1-11,16-17H,12-15,18-19H2
Stored Murcko scaffold
c1ccc(cc1)[CH]N2CCC3(CN(c4cccc(c4)-c5ccccc5)C3)CC2

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.

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
23.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.489 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.311
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 · 3233360