Molecule card · MolClass #10714
756537
756537: 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
- 756537HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10714
- InChIKey
- SQCXHDAKPCTOGY-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(nc(n1)N2CCCCCC2)c3ccccc3
- Standard InChI
- InChI=1S/C17H18F3N3/c18-17(19,20)15-12-14(13-8-4-3-5-9-13)21-16(22-15)23-10-6-1-2-7-11-23/h3-5,8-9,12H,1-2,6-7,10-11H2
- Stored Murcko scaffold
- n1ccc(nc1N2CCCCCC2)-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.
- 3240205#10382
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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.051
- 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 · 756537