Molecule card · MolClass #10019
3241570
3241570: 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
- 3241570HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10019
- InChIKey
- JEIRPOVMZHYWCT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)C2CCN(CC2)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C17H26N4O3S/c22-17(19-14-16-6-2-3-9-18-16)15-7-12-21(13-8-15)25(23,24)20-10-4-1-5-11-20/h2-3,6,9,15H,1,4-5,7-8,10-14H2,(H,19,22)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2CCN(SN3CCCCC3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.341
- 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 · 3241570