Molecule card · MolClass #10750
709881
709881: 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
- 709881HSP90 PPI Inhibition · compound_name7969248Mitochondrial Fusion · compound_name
- MolClass ID
- 10750
- InChIKey
- ULNNOQSNWGXTDM-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1N2C(=O)c3cccnc3(C2(=O))
- Standard InChI
- InChI=1S/C15H12N2O3/c1-2-20-12-8-4-3-7-11(12)17-14(18)10-6-5-9-16-13(10)15(17)19/h3-9H,2H2,1H3
- Stored Murcko scaffold
- n1cccc2cn(cc12)-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.
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
- 59.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.875
- 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 · 709881
Mitochondrial Fusion
Dataset #19 · 7969248