Molecule card · MolClass #10612
2961898
2961898: 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
- 2961898HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10612
- InChIKey
- ACJJLTJHFPFIQK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCSc2nc1CCCc1c(c2(C#N))C(F)(F)F
- Standard InChI
- InChI=1S/C15H15F3N2O2S/c1-2-22-12(21)6-7-23-14-10(8-19)13(15(16,17)18)9-4-3-5-11(9)20-14/h2-7H2,1H3
- Stored Murcko scaffold
- n1cccc2c1CCC2
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.
- 1984856#16338
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.817
- 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 · 2961898