Molecule card · MolClass #26271
3715694
3715694: 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
- 3715694Antifungal Pump Inhibitors · compound_name3715694Mitochondrial Fusion · compound_name
- MolClass ID
- 26271
- InChIKey
- IJKQNYVVENYLEA-UHFFFAOYSA-N
- Canonical SMILES
- ONC(=O)C2CC1C=CC2(C1)
- Standard InChI
- InChI=1S/C8H11NO2/c10-8(9-11)7-4-5-1-2-6(7)3-5/h1-2,5-7,11H,3-4H2,(H,9,10)
- Stored Murcko scaffold
- C1=CC2CCC1C2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 153.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.768
- 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 · 3715694
Mitochondrial Fusion
Dataset #19 · 3715694