Molecule card · MolClass #10168
3234069
3234069: 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
- 3234069HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10168
- InChIKey
- OPTBPKRSVKRKJA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1csnn1)N2CCC3(CC2)(CN(C3)c4cccc(c4)c5ccccc5)
- Standard InChI
- InChI=1S/C22H22N4OS/c27-21(20-14-28-24-23-20)25-11-9-22(10-12-25)15-26(16-22)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-8,13-14H,9-12,15-16H2
- Stored Murcko scaffold
- n1nc(cs1)[CH]N2CCC3(CN(c4cccc(c4)-c5ccccc5)C3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.863
- 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 · 3234069