Molecule card · MolClass #10064
3238654
3238654: 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
- 3238654HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10064
- InChIKey
- MYQKZSPFIJYIQU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNc3nc2CCCCCc2c(n3)C(F)(F)F
- Standard InChI
- InChI=1S/C18H20F3N3O/c1-25-13-9-7-12(8-10-13)11-22-17-23-15-6-4-2-3-5-14(15)16(24-17)18(19,20)21/h7-10H,2-6,11H2,1H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cc2c(nc1NCc3ccccc3)CCCCC2
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
- 3
- 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
- 47.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 · 3238654