Molecule card · MolClass #33528
7968630
7968630: 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
- 7968630Antifungal Pump Inhibitors · compound_name7968630Mitochondrial Fusion · compound_name
- MolClass ID
- 33528
- InChIKey
- GFDAKYYSCBUXDF-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2(CC)
- Standard InChI
- InChI=1S/C14H18N2O2/c1-4-10-6-7-12-11(8-10)13(15-9(3)17)14(18)16(12)5-2/h6-8,13H,4-5H2,1-3H3,(H,15,17)
- Stored Murcko scaffold
- [N]1[CH]Cc2ccccc12
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.896
- 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 · 7968630
Mitochondrial Fusion
Dataset #19 · 7968630