Molecule card · MolClass #26386
856240
856240: 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
- 856240Antifungal Pump Inhibitors · compound_name856240Mitochondrial Fusion · compound_name
- MolClass ID
- 26386
- InChIKey
- WFPTWGXJURKSDH-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C2C=CC3=NC1(CCCCC1)NC3(=C2)
- Standard InChI
- InChI=1S/C15H14N4/c16-9-12(10-17)11-4-5-13-14(8-11)19-15(18-13)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7H2
- Stored Murcko scaffold
- N1=c2ccccc2NC13CCCCC3
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.
- 736468#10731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.399
- 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 · 856240
Mitochondrial Fusion
Dataset #19 · 856240