Molecule card · MolClass #11019
652153
652153: 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
- 652153HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11019
- InChIKey
- SWACGRXYUNHHOO-UHFFFAOYSA-N
- Canonical SMILES
- N#CCSc3nc1CCCc1c(C2CCC=CC2)c3(C#N)
- Standard InChI
- InChI=1S/C17H17N3S/c18-9-10-21-17-14(11-19)16(12-5-2-1-3-6-12)13-7-4-8-15(13)20-17/h1-2,12H,3-8,10H2
- Stored Murcko scaffold
- n1ccc(c2c1CCC2)C3CC=CCC3
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.
- 14721250#30906
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.157
- 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 · 652153