Molecule card · MolClass #11190
170616
170616: 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
- 170616HSP90 PPI Inhibition · compound_name863571Mitochondrial Fusion · compound_name
- MolClass ID
- 11190
- InChIKey
- MMNLMFUDZWLQBY-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2ncn(Cc1ccccc1)c2(C(O)=O)
- Standard InChI
- InChI=1S/C12H10N2O4/c15-11(16)9-10(12(17)18)14(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)(H,17,18)
- Stored Murcko scaffold
- n1ccn(c1)Cc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.543
- 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 · 170616
Mitochondrial Fusion
Dataset #19 · 863571