Molecule card · MolClass #9997
3243828
3243828: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3243828HSP90 PPI Inhibition · compound_name4249951Mitochondrial Fusion · compound_name
- MolClass ID
- 9997
- InChIKey
- RQEHMDVRTUPPAA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1N(Cc2ccc(F)cc2)C(=O)N3C4CCCC4
- Standard InChI
- InChI=1S/C20H19FN2O2/c21-15-11-9-14(10-12-15)13-22-18-8-4-3-7-17(18)19(24)23(20(22)25)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N([CH]c3ccccc32)C4CCCC4
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.
- 4244885#52180
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.895
- 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 · 3243828
Mitochondrial Fusion
Dataset #19 · 4249951