Molecule card · MolClass #9904
5310596
5310596: 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
- 5310596HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9904
- InChIKey
- DQDXJAXRPBFAKS-VOTSOKGWSA-N
- Canonical SMILES
- COc1ccccc1N3CCN(CC=Cc2ccc(cc2)N(C)C)CC3
- Standard InChI
- InChI=1S/C22H29N3O/c1-23(2)20-12-10-19(11-13-20)7-6-14-24-15-17-25(18-16-24)21-8-4-5-9-22(21)26-3/h4-13H,14-18H2,1-3H3/b7-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=CCN2CCN(c3ccccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.43
- 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 · 5310596