Molecule card · MolClass #10710
763275
763275: 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
- 763275HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10710
- InChIKey
- FYACVTKOHSCYNY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(ncnc1s2)SCC(=O)c3cccs3
- Standard InChI
- InChI=1S/C14H12N2OS3/c1-2-9-6-10-13(15-8-16-14(10)20-9)19-7-11(17)12-4-3-5-18-12/h3-6,8H,2,7H2,1H3
- Stored Murcko scaffold
- n1cnc(SC[CH]c2sccc2)c3ccsc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.686
- 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 · 763275