Molecule card · MolClass #9992
3243901
3243901: 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
- 3243901HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9992
- InChIKey
- NPSJFFKFFOZTND-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCC(CC1)C(=O)NCc2ccccn2
- Standard InChI
- InChI=1S/C14H21N3O3S/c1-2-21(19,20)17-9-6-12(7-10-17)14(18)16-11-13-5-3-4-8-15-13/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2CCNCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.268
- 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 · 3243901