Molecule card · MolClass #27783
17506179
17506179: 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
- 17506179Antifungal Pump Inhibitors · compound_name17506179Mitochondrial Fusion · compound_name
- MolClass ID
- 27783
- InChIKey
- YLYYQECETGLXLP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2C(C)=CC(C)(C)n3c(O)c(N=NC(N)=S)c(c1)c23
- Standard InChI
- InChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7,21H,1-4H3,(H2,17,22)
- Stored Murcko scaffold
- c1cc2ccn3c2c(c1)C=CC3
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.
- 856185#36007
- CC1=CC(C)(C)n2c(=O)c(=O)c3cc(O)cc1c23#152952
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.88
- 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 · 17506179
Mitochondrial Fusion
Dataset #19 · 17506179