Molecule card · MolClass #11075
648892
648892: 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
- 648892HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11075
- InChIKey
- BSMAHAWQWXPQEX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2cc(C#N)c(nc2(c1))N3CCCC3
- Standard InChI
- InChI=1S/C16H17N3/c1-11-7-12(2)14-9-13(10-17)16(18-15(14)8-11)19-5-3-4-6-19/h7-9H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCCC3
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.285
- 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 · 648892