Molecule card · MolClass #10187
3233343
3233343: 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
- 3233343HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10187
- InChIKey
- PRMVUGXPBRPQKQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2ccc(cc2)N4CC3(CCNCC3)C4
- Standard InChI
- InChI=1S/C19H22N2/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)21-14-19(15-21)10-12-20-13-11-19/h1-9,20H,10-15H2
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)N3CC4(C3)CCNCC4
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
- 278.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.405
- 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 · 3233343