Molecule card · MolClass #29418
17512468
17512468: 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
- 17512468Antifungal Pump Inhibitors · compound_name17512468Mitochondrial Fusion · compound_name
- MolClass ID
- 29418
- InChIKey
- HEIIYFHUJSZIGX-UHFFFAOYSA-N
- Canonical SMILES
- NNc3nc(O)c4c2CCc1ccccc1c2sc4(n3)
- Standard InChI
- InChI=1S/C14H12N4OS/c15-18-14-16-12(19)10-9-6-5-7-3-1-2-4-8(7)11(9)20-13(10)17-14/h1-4H,5-6,15H2,(H2,16,17,18,19)
- Stored Murcko scaffold
- n1cnc2sc3-c4ccccc4CCc3c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · 17512468
Mitochondrial Fusion
Dataset #19 · 17512468