Molecule card · MolClass #10406
2214811
2214811: 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
- 2214811HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10406
- InChIKey
- GGRKZCFKHYAAJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ccc3nc(c1ccco1)c(nc3(c2))c4ccco4)N5CCCCCC5
- Standard InChI
- InChI=1S/C23H22N4O3/c28-23(27-11-3-1-2-4-12-27)24-16-9-10-17-18(15-16)26-22(20-8-6-14-30-20)21(25-17)19-7-5-13-29-19/h5-10,13-15H,1-4,11-12H2,(H,24,28)
- Stored Murcko scaffold
- n1c2ccc(cc2nc(-c3occc3)c1-c4occc4)N[CH]N5CCCCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.678
- 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 · 2214811