Molecule card · MolClass #29687
857362
857362: 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
- 857362Antifungal Pump Inhibitors · compound_name857362Mitochondrial Fusion · compound_name
- MolClass ID
- 29687
- InChIKey
- RQJCYFSGBHQJEV-FMIVXFBMSA-N
- Canonical SMILES
- Cc1cc2C(CCCc2(nn1))=NO
- Standard InChI
- InChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3/b12-9+
- Stored Murcko scaffold
- n1nc2c(cc1)[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.498
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 857362
Mitochondrial Fusion
Dataset #19 · 857362