Molecule card · MolClass #10995
653518
653518: 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
- 653518HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10995
- InChIKey
- KDLVYURNHIOMKF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)CNc2ccc(cc2)N3CCOCC3
- Standard InChI
- InChI=1S/C20H26N2O/c1-16(2)18-5-3-17(4-6-18)15-21-19-7-9-20(10-8-19)22-11-13-23-14-12-22/h3-10,16,21H,11-15H2,1-2H3
- Stored Murcko scaffold
- O1CCN(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
- 3
- 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
- 24.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.712
- 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 · 653518