Molecule card · MolClass #10149
3234380
3234380: 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
- 3234380HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10149
- InChIKey
- VRWDQEIYWBOSJP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)c3nccc(Nc2ccc(F)cc2)n3
- Standard InChI
- InChI=1S/C18H17FN4/c1-23(2)16-9-3-13(4-10-16)18-20-12-11-17(22-18)21-15-7-5-14(19)6-8-15/h3-12H,1-2H3,(H,20,21,22)
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.068
- 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 · 3234380