Molecule card · MolClass #10204
3232868
3232868: 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
- 3232868HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10204
- InChIKey
- SWQPPSIXYUDEOI-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(c1ccccc12)C5=Nc3cnc(nc3N(CCc4ccccc4)C5(=O))N6CCNCC6
- Standard InChI
- InChI=1S/C27H27N7O/c1-32-18-21(20-9-5-6-10-23(20)32)24-26(35)34(14-11-19-7-3-2-4-8-19)25-22(30-24)17-29-27(31-25)33-15-12-28-13-16-33/h2-10,17-18,28H,11-16H2,1H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)CCc4ccccc4)c5c[nH]c6ccccc65
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.524
- 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 · 3232868