Molecule card · MolClass #10852
664671
664671: 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
- 664671HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10852
- InChIKey
- FUOQFJMFJQPLEV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nc(oc1N2CCN(CC2)c3ccccc3)c4ccco4
- Standard InChI
- InChI=1S/C18H16N4O2/c19-13-15-18(24-17(20-15)16-7-4-12-23-16)22-10-8-21(9-11-22)14-5-2-1-3-6-14/h1-7,12H,8-11H2
- Stored Murcko scaffold
- n1cc(oc1-c2occc2)N3CCN(c4ccccc4)CC3
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.
- 663864#10873
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.304
- 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 · 664671