Molecule card · MolClass #30941
17512710
17512710: 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
- 17512710Antifungal Pump Inhibitors · compound_name17512710Mitochondrial Fusion · compound_name
- MolClass ID
- 30941
- InChIKey
- QAEAFNVULNJJSX-UHFFFAOYSA-N
- Canonical SMILES
- Nc4nc(c1ccccc1)c(N=Nc3cccc2ccccc23)s4
- Standard InChI
- InChI=1S/C19H14N4S/c20-19-21-17(14-8-2-1-3-9-14)18(24-19)23-22-16-12-6-10-13-7-4-5-11-15(13)16/h1-12H,(H2,20,21)
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)c3scnc3-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.42
- 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 · 17512710
Mitochondrial Fusion
Dataset #19 · 17512710