Molecule card · MolClass #11033
651334
651334: 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
- 651334HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11033
- InChIKey
- RKGONRUOLKDFSM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)SCC(=O)OC2CCCCC2
- Standard InChI
- InChI=1S/C16H20N2O2S/c1-11-8-12(2)18-16(14(11)9-17)21-10-15(19)20-13-6-4-3-5-7-13/h8,13H,3-7,10H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SC[CH]OC2CCCCC2
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
- 4
- 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
- 88.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.342
- 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 · 651334