Molecule card · MolClass #27123
14730678
14730678: 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
- 14730678Antifungal Pump Inhibitors · compound_name14730678Mitochondrial Fusion · compound_name
- MolClass ID
- 27123
- InChIKey
- SYTWYNKRIFMCMW-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN4C(C)=Nc2c(c1CC(C)(C)OCc1s2)C4(=NC3(=O))
- Standard InChI
- InChI=1S/C15H16N4O2S/c1-7-13(20)17-12-11-9-5-15(3,4)21-6-10(9)22-14(11)16-8(2)19(12)18-7/h5-6H2,1-4H3
- Stored Murcko scaffold
- N=1[CH]C=NN2C=Nc3sc4c(c3C12)CCOC4
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
- 6
- 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
- 94.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 14730678
Mitochondrial Fusion
Dataset #19 · 14730678