Molecule card · MolClass #11035
651264
651264: 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
- 651264HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11035
- InChIKey
- HANFBAPEIJHZSD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cc(C#N)c(nc2(c1))N3CCCN(CC3)S(=O)(=O)c4ccccc4
- Standard InChI
- InChI=1S/C22H22N4O2S/c1-17-8-9-18-15-19(16-23)22(24-21(18)14-17)25-10-5-11-26(13-12-25)29(27,28)20-6-3-2-4-7-20/h2-4,6-9,14-15H,5,10-13H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCN(Sc4ccccc4)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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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 · 651264