Molecule card · MolClass #10733
734492
734492: 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
- 734492HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10733
- InChIKey
- FRKRPTBITXURRD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)Nc2ccc(cc2)N3CCCC3
- Standard InChI
- InChI=1S/C16H20N4/c1-12-11-13(2)18-16(17-12)19-14-5-7-15(8-6-14)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cccnc1Nc2ccc(cc2)N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.134
- 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 · 734492