Molecule card · MolClass #10179
3233636
3233636: 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
- 3233636HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10179
- InChIKey
- KUVIUCONEVBFLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C(CCc1ccccc1)=Nc2cncnc2N4(Cc3ccc(F)cc3)
- Standard InChI
- InChI=1S/C21H17FN4O/c22-17-9-6-16(7-10-17)13-26-20-19(12-23-14-24-20)25-18(21(26)27)11-8-15-4-2-1-3-5-15/h1-7,9-10,12,14H,8,11,13H2
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2Cc3ccccc3)CCc4ccccc4)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.712
- 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 · 3233636