Molecule card · MolClass #14834
1643879
1643879: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 849360Antifungal Pump Inhibitors · compound_name849360Mitochondrial Fusion · compound_name
- MolClass ID
- 14834
- InChIKey
- DGZRNUIBWGZCQY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc3nnc4c(Nc1ccccc1(F))nc2nonc2n34
- Standard InChI
- InChI=1S/C15H12FN7O3/c1-2-25-11(24)7-10-19-20-14-12(17-9-6-4-3-5-8(9)16)18-13-15(23(10)14)22-26-21-13/h3-6H,2,7H2,1H3,(H,17,18,21)
- Stored Murcko scaffold
- n1nc2c(nc3nonc3n2c1)Nc4ccccc4
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.
- 1326908#14678
- CCOC(=O)Cc1nnc2n1c1nonc1N=C2Nc1ccccc1Cl#150929
- Clc1ccc(NC2=Nc3nonc3n3cnnc32)cc1#153563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1643879
Antifungal Pump Inhibitors
Dataset #18 · 849360
Mitochondrial Fusion
Dataset #19 · 849360