Molecule card · MolClass #10133
3234779
3234779: 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
- 3234779HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10133
- InChIKey
- JJINXJIMUWWEOD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2ccc(cc2)N4CCCC3(CCNCC3)C4
- Standard InChI
- InChI=1S/C21H26N2/c1-2-5-18(6-3-1)19-7-9-20(10-8-19)23-16-4-11-21(17-23)12-14-22-15-13-21/h1-3,5-10,22H,4,11-17H2
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)N3CCCC4(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
- 306.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.121
- 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 · 3234779