Molecule card · MolClass #10987
654198
654198: 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
- 654198HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10987
- InChIKey
- PGCUSUQHJOCJEK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1onc(c1C(=O)Nc2cccc3nsnc23)c4c(F)cccc4Cl
- Standard InChI
- InChI=1S/C17H10ClFN4O2S/c1-8-13(16(21-25-8)14-9(18)4-2-5-10(14)19)17(24)20-11-6-3-7-12-15(11)23-26-22-12/h2-7H,1H3,(H,20,24)
- Stored Murcko scaffold
- n1occ([CH]Nc2cccc3nsnc32)c1-c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.697
- 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 · 654198