Molecule card · MolClass #11044
650898
650898: 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
- 650898HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11044
- InChIKey
- FIPGYNWVOVQRRX-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cnc(NC(=O)CSc3ncc(c1ccccc1)n3(Cc2ccco2))s4
- Standard InChI
- InChI=1S/C20H18N4O2S2/c1-14-10-21-19(28-14)23-18(25)13-27-20-22-11-17(15-6-3-2-4-7-15)24(20)12-16-8-5-9-26-16/h2-11H,12-13H2,1H3,(H,21,23,25)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSc2ncc(-c3ccccc3)n2Cc4occc4
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.
- 14725904#35339
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · 650898