Molecule card · MolClass #10062
3238733
3238733: 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
- 3238733HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10062
- InChIKey
- VKVXVSZEJHGECF-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(C1)c3nc2c(ccc(c2s3)Cl)Cl
- Standard InChI
- InChI=1S/C11H10Cl2N2S/c12-7-3-4-8(13)10-9(7)14-11(16-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.01
- 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 · 3238733