Molecule card · MolClass #10803
666309
666309: 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
- 666309HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10803
- InChIKey
- IGFHWQPXWJXIBQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc5nc(CN1CCN(CC1)Cc2ccccc2)nc(Nc3ccc4OCCOc4(c3))n5
- Standard InChI
- InChI=1S/C23H27N7O2/c24-22-26-21(16-30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)27-23(28-22)25-18-6-7-19-20(14-18)32-13-12-31-19/h1-7,14H,8-13,15-16H2,(H3,24,25,26,27,28)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccc3OCCOc3c2)CN4CCN(Cc5ccccc5)CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.295
- 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 · 666309