Molecule card · MolClass #9909
5310265
5310265: 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
- 5310265HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9909
- InChIKey
- CTYRKPLSSZOQQY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ccc3nnc(c1ccccn1)n3(n2))N4CCOCC4
- Standard InChI
- InChI=1S/C16H16N6O2S/c23-15(21-7-9-24-10-8-21)11-25-14-5-4-13-18-19-16(22(13)20-14)12-3-1-2-6-17-12/h1-6H,7-11H2
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(SC[CH]N4CCOCC4)ccc13
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
- 7
- 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
- 110.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.212
- 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 · 5310265