Molecule card · MolClass #10375
2296726
2296726: 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
- 2296726HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10375
- InChIKey
- CPXSSTSRVQBMDA-PGACXJNKSA-N
- Canonical SMILES
- C=CCSC2=NC(=CC=Cc1ccco1)C(=O)S2
- Standard InChI
- InChI=1S/C13H11NO2S2/c1-2-9-17-13-14-11(12(15)18-13)7-3-5-10-6-4-8-16-10/h2-8H,1,9H2/b5-3+,11-7-
- Stored Murcko scaffold
- N1=CS[CH]C1=CC=Cc2occc2
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
- 2
- 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
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 2296726