Molecule card · MolClass #31581
7976933
7976933: 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
- 7976933Antifungal Pump Inhibitors · compound_name7976933Mitochondrial Fusion · compound_name
- MolClass ID
- 31581
- InChIKey
- AAFUEGLNUSDCRU-UHFFFAOYSA-N
- Canonical SMILES
- CC(CC#CCN1CCOCC1)OCCC#N
- Standard InChI
- InChI=1S/C13H20N2O2/c1-13(17-10-4-6-14)5-2-3-7-15-8-11-16-12-9-15/h13H,4-5,7-12H2,1H3
- Stored Murcko scaffold
- O1CCNCC1
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.
- Moroxidine hydrochloride#1564
- 59-89-2#2441
- 67587-52-4#3056
- 109-02-4#3147
- 597-25-1#4249
- 100-74-3#4818
- 1456-28-6#4938
- 24602-86-6#5883
- NOCAS_M285#5946
- 110-91-8#6543
- 2069299#17686
- 17407935#29424
- 87346044#32958
- 7975522#37063
- 856910#43805
- 24809103#44469
- 864137#46373
- Cl.NC(=N)NC(=N)N1CCOCC1#155302
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.07
- 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 · 7976933
Mitochondrial Fusion
Dataset #19 · 7976933