Molecule card · MolClass #10674
818205
818205: 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
- 818205HSP90 PPI Inhibition · compound_name3716006Mitochondrial Fusion · compound_name
- MolClass ID
- 10674
- InChIKey
- DCCUMFSNUVOKDC-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=1C(=O)CN2C=CC=CC=12
- Standard InChI
- InChI=1S/C9H6N2O/c10-5-7-8-3-1-2-4-11(8)6-9(7)12/h1-4H,6H2
- Stored Murcko scaffold
- C=1C=CN2C(C1)=C[CH]C2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 158.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.388
- 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 · 818205
Mitochondrial Fusion
Dataset #19 · 3716006