Molecule card · MolClass #26220
856574
856574: 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
- 856574Antifungal Pump Inhibitors · compound_name856574Mitochondrial Fusion · compound_name
- MolClass ID
- 26220
- InChIKey
- VCWFGDAOTFYHFQ-MJTTZUFASA-N
- Canonical SMILES
- CN4C1CCC4(C2C(=C1)C(C#N)=C(N)C(C#N)(C#N)C2c3cccs3)
- Standard InChI
- InChI=1S/C19H17N5S/c1-24-11-4-5-14(24)16-12(7-11)13(8-20)18(23)19(9-21,10-22)17(16)15-3-2-6-25-15/h2-3,6-7,11,14,16-17H,4-5,23H2,1H3/t11?,14?,16?,17-/m0/s1
- Stored Murcko scaffold
- s1cccc1C2CC=CC3=CC4NC(CC4)C32
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
- 128.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.035
- 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 · 856574
Mitochondrial Fusion
Dataset #19 · 856574