Molecule card · MolClass #10166
3234097
3234097: 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
- 3234097HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10166
- InChIKey
- LBBUYIOGTLDSEP-QHCPKHFHSA-N
- Canonical SMILES
- O=C(c1csnn1)N5CCCC2(CCN(C2)c3cccc(c3)c4ccccc4)C5
- Standard InChI
- InChI=1S/C23H24N4OS/c28-22(21-15-29-25-24-21)27-12-5-10-23(17-27)11-13-26(16-23)20-9-4-8-19(14-20)18-6-2-1-3-7-18/h1-4,6-9,14-15H,5,10-13,16-17H2/t23-/m0/s1
- Stored Murcko scaffold
- n1nc(cs1)[CH]N2CCCC3(C2)CN(c4cccc(c4)-c5ccccc5)CC3
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
- 404.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.221
- 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 · 3234097