Molecule card · MolClass #10360
2396153
2396153: 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
- 2396153HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10360
- InChIKey
- JPVZUGDUFVAUOB-VXPUYCOJSA-N
- Canonical SMILES
- CC4=CSC(=Nc1ccc(cc1)S(=O)(=O)N2CCOCC2)N4(Cc3ccco3)
- Standard InChI
- InChI=1S/C19H21N3O4S2/c1-15-14-27-19(22(15)13-17-3-2-10-26-17)20-16-4-6-18(7-5-16)28(23,24)21-8-11-25-12-9-21/h2-7,10,14H,8-9,11-13H2,1H3/b20-19-
- Stored Murcko scaffold
- N(c1ccc(SN2CCOCC2)cc1)=C3SC=CN3Cc4occc4
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
- 6
- 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
- 109.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.131
- 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 · 2396153