Molecule card · MolClass #30964
842642
842642: 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
- 842642Antifungal Pump Inhibitors · compound_name842642Mitochondrial Fusion · compound_name
- MolClass ID
- 30964
- InChIKey
- AXSSDWMKFGXWOR-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C(N)=O)=C1CCC2(CC1)(OCCCCO2)
- Standard InChI
- InChI=1S/C13H18N2O3/c14-9-11(12(15)16)10-3-5-13(6-4-10)17-7-1-2-8-18-13/h1-8H2,(H2,15,16)
- Stored Murcko scaffold
- O1CCCCOC12CC[CH]CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.251
- 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 · 842642
Mitochondrial Fusion
Dataset #19 · 842642