Molecule card · MolClass #10918
661967
661967: 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
- 661967HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10918
- InChIKey
- RCHIKZLXCMNBGJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c4nc2ccccc2c(NCc3ccco3)n4
- Standard InChI
- InChI=1S/C18H14N4O/c1-2-8-15-14(7-1)17(20-12-13-6-5-11-23-13)22-18(21-15)16-9-3-4-10-19-16/h1-11H,12H2,(H,20,21,22)
- Stored Murcko scaffold
- n1ccccc1-c2nc3ccccc3c(n2)NCc4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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 · 661967