Molecule card · MolClass #10210
3232734
3232734: 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
- 3232734HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10210
- InChIKey
- GMBJJMHTWIGFPH-HXUWFJFHSA-N
- Canonical SMILES
- c1ccc(cc1)c2cccc(c2)N4CCC3(CCCNC3)C4
- Standard InChI
- InChI=1S/C20H24N2/c1-2-6-17(7-3-1)18-8-4-9-19(14-18)22-13-11-20(16-22)10-5-12-21-15-20/h1-4,6-9,14,21H,5,10-13,15-16H2/t20-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)N3CCC4(CNCCC4)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.763
- 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 · 3232734