Molecule card · MolClass #30906
14721250
14721250: 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
- 14721250Antifungal Pump Inhibitors · compound_name14721250Mitochondrial Fusion · compound_name
- MolClass ID
- 30906
- InChIKey
- NQYSNYAVVUPZLS-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nc1CCCc1c(C2CC=CCC2)c3(C#N)
- Standard InChI
- InChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2
- Stored Murcko scaffold
- n1ccc(c2c1CCC2)C3CC=CCC3
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.
- 652153#11019
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.279
- 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 · 14721250
Mitochondrial Fusion
Dataset #19 · 14721250