Molecule card · MolClass #10325
2871813
2871813: 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
- 2871813HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10325
- InChIKey
- RWYJNOYEDNHQKP-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1CCCCc1c(nc2SCc3ccccc3)N4CCOCC4
- Standard InChI
- InChI=1S/C21H23N3OS/c22-14-19-17-8-4-5-9-18(17)20(24-10-12-25-13-11-24)23-21(19)26-15-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-13,15H2
- Stored Murcko scaffold
- n1c(SCc2ccccc2)cc3c(c1N4CCOCC4)CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.677
- 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 · 2871813