Molecule card · MolClass #11142
608255
608255: 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
- 608255HSP90 PPI Inhibition · compound_name7974357Mitochondrial Fusion · compound_name
- MolClass ID
- 11142
- InChIKey
- ZONDVYAPHBZSJV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ncc(cn1)c2ccccc2
- Standard InChI
- InChI=1S/C11H8N2O2/c14-11(15)10-12-6-9(7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
- Stored Murcko scaffold
- n1cncc(c1)-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 608255
Mitochondrial Fusion
Dataset #19 · 7974357