Molecule card · MolClass #10263
2991012
2991012: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2991012HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10263
- InChIKey
- YPQBSWGZNYBRED-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)c3cc(nc(NCC2CCCO2)n3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H15F4N3O/c17-11-5-3-10(4-6-11)13-8-14(16(18,19)20)23-15(22-13)21-9-12-2-1-7-24-12/h3-6,8,12H,1-2,7,9H2,(H,21,22,23)
- 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.
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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.66
- 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 · 2991012