Molecule card · MolClass #27736
17402847
17402847: 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
- 17402847Antifungal Pump Inhibitors · compound_name17402847Mitochondrial Fusion · compound_name
- MolClass ID
- 27736
- InChIKey
- LJMDLEGZNAGUAR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Nc2c(c1c(C)cc(C)nc1s2)n3cccc3
- Standard InChI
- InChI=1S/C16H17N3O2S/c1-4-21-16(20)18-15-13(19-7-5-6-8-19)12-10(2)9-11(3)17-14(12)22-15/h5-9H,4H2,1-3H3,(H,18,20)
- Stored Murcko scaffold
- n1cccc2c1scc2-n3cccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 17402847
Mitochondrial Fusion
Dataset #19 · 17402847