Molecule card · MolClass #10052

3244132

3244132: 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: 3244132HSP90 PPI Inhibition · compound_name
MolClass ID: 10052
InChIKey: POEJNBCTRBLOCD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3cc(nc(NCC2CCCO2)n3)C(F)F
Standard InChI: InChI=1S/C17H19F2N3O/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h4-7,9,13,16H,2-3,8,10H2,1H3,(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.

2991012#10263
2985365#10267

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: 319.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.614; 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 · 3244132