Molecule card · MolClass #10032
3241422
3241422: 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
- 3241422HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10032
- InChIKey
- YHCDGPQQTWQZCW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CC2CCN(CC2)c4nc3ccccc3n5nnnc45
- Standard InChI
- InChI=1S/C20H20N6/c1-2-6-15(7-3-1)14-16-10-12-25(13-11-16)19-20-22-23-24-26(20)18-9-5-4-8-17(18)21-19/h1-9,16H,10-14H2
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2n1)N4CCC(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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.618
- 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 · 3241422