Molecule card · MolClass #28683
850355
850355: 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
- 850355Antifungal Pump Inhibitors · compound_name850355Mitochondrial Fusion · compound_name
- MolClass ID
- 28683
- InChIKey
- UCSYIAIYVYABMU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)C1=C(CCCC1C2(C#N)(C#N))N3CCCCC3
- Standard InChI
- InChI=1S/C17H19N5/c18-9-13-16(21)15-12(17(13,10-19)11-20)5-4-6-14(15)22-7-2-1-3-8-22/h12H,1-8,21H2
- Stored Murcko scaffold
- C1=CCC2C1=C(N3CCCCC3)CCC2
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
- 100.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.046
- 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 · 850355
Mitochondrial Fusion
Dataset #19 · 850355