Molecule card · MolClass #10318
2882073
2882073: 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
- 2882073HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10318
- InChIKey
- ZYPCEQMUOHQHIW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=C)CC1Nc2ccccc2(NC1(CC(C)=C))
- Standard InChI
- InChI=1S/C16H22N2/c1-11(2)9-15-16(10-12(3)4)18-14-8-6-5-7-13(14)17-15/h5-8,15-18H,1,3,9-10H2,2,4H3
- Stored Murcko scaffold
- c1ccc2NCCNc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.27
- 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 · 2882073