Molecule card · MolClass #10830
665597
665597: 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
- 665597HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10830
- InChIKey
- GDFHWMRKPNTHRO-UHFFFAOYSA-N
- Canonical SMILES
- C1CCCN(CC1)c3nc(nc2ccccc23)c4ccccn4
- Standard InChI
- InChI=1S/C19H20N4/c1-2-8-14-23(13-7-1)19-15-9-3-4-10-16(15)21-18(22-19)17-11-5-6-12-20-17/h3-6,9-12H,1-2,7-8,13-14H2
- Stored Murcko scaffold
- n1ccccc1-c2nc3ccccc3c(n2)N4CCCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 · 665597