Molecule card · MolClass #27082
14741897
14741897: 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
- 14741897Antifungal Pump Inhibitors · compound_name14741897Mitochondrial Fusion · compound_name
- MolClass ID
- 27082
- InChIKey
- WFUVXLFBJDDAIK-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c1CCCc1sc2n4cnnc34
- Standard InChI
- InChI=1S/C11H10N4OS/c1-14-9(16)8-6-3-2-4-7(6)17-10(8)15-5-12-13-11(14)15/h5H,2-4H2,1H3
- Stored Murcko scaffold
- n1nc2ncc3c(sc4c3CCC4)n2c1
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.
- 14730369#42280
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.002
- 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 · 14741897
Mitochondrial Fusion
Dataset #19 · 14741897