Molecule card · MolClass #28274
24827983
24827983: 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
- 24827983Antifungal Pump Inhibitors · compound_name24827983Mitochondrial Fusion · compound_name
- MolClass ID
- 28274
- InChIKey
- GPSSHZBXZDTIGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1CC(=O)N2c3ccccc3(C(=O)NC=12)
- Standard InChI
- InChI=1S/C14H12N2O4/c1-2-20-14(19)9-7-11(17)16-10-6-4-3-5-8(10)13(18)15-12(9)16/h3-6H,2,7H2,1H3,(H,15,18)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]NC3=CC[CH]N32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.319
- 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 · 24827983
Mitochondrial Fusion
Dataset #19 · 24827983