Molecule card · MolClass #11080
648581
648581: 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
- 648581HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11080
- InChIKey
- GHTWMCDFYMKHAZ-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(CNc1ccc(F)cc1)c3cccnc23
- Standard InChI
- InChI=1S/C16H13FN2O/c17-12-4-6-13(7-5-12)19-10-11-3-8-15(20)16-14(11)2-1-9-18-16/h1-9,19-20H,10H2
- Stored Murcko scaffold
- n1cccc2c1cccc2CNc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.236
- 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 · 648581