Molecule card · MolClass #11003
653102
653102: 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
- 653102HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11003
- InChIKey
- YPSOIWDVVYFYDP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)CNc2ccc(cc2)N3CCN(CC3)C(C)=O
- Standard InChI
- InChI=1S/C22H29N3O/c1-17(2)20-6-4-19(5-7-20)16-23-21-8-10-22(11-9-21)25-14-12-24(13-15-25)18(3)26/h4-11,17,23H,12-16H2,1-3H3
- Stored Murcko scaffold
- [N]1CCN(c2ccc(cc2)NCc3ccccc3)CC1
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
- 4
- 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
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.544
- 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 · 653102