Molecule card · MolClass #27756
56424094
56424094: 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
- 56424094Antifungal Pump Inhibitors · compound_name855806Mitochondrial Fusion · compound_name
- MolClass ID
- 27756
- InChIKey
- DSFGXPJYDCSWTA-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCO)CC(O)Cn2cnc1c2(C(=O)N(C)C(=O)N1(C))
- Standard InChI
- InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc[nH]c2c1
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.
- LOPAC 00018#3
- LOPAC 00008#187
- LOPAC 00870#368
- LOPAC 00090#379
- LOPAC 00006#581
- LOPAC 00627#863
- LOPAC 00628#940
- Aminophylline#1325
- Etofylline#1414
- Diprophylline#1524
- Proxyphylline#1906
- 1904-98-9#3428
- 7269-57-0#7416
- 6112-76-1#8347
- 452-06-2#8754
- 155806#9638
- 9433#9692
- 3758#9718
- 1971597#14689
- ZINC19470413#23695
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.681
- 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 · 56424094
Mitochondrial Fusion
Dataset #19 · 855806