Molecule card · MolClass #10382
3240205
3240205: 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
- 3240205HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10382
- InChIKey
- DCTCFRIWIVDIQF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(nc(n2)N3CCCCCC3)C(F)(F)F
- Standard InChI
- InChI=1S/C18H20F3N3O/c1-25-14-8-6-13(7-9-14)15-12-16(18(19,20)21)23-17(22-15)24-10-4-2-3-5-11-24/h6-9,12H,2-5,10-11H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1N2CCCCCC2)-c3ccccc3
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.
- 756537#10714
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.966
- 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 · 3240205