Molecule card · MolClass #31984
24800849
24800849: 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
- 24800849Antifungal Pump Inhibitors · compound_name24800849Mitochondrial Fusion · compound_name
- MolClass ID
- 31984
- InChIKey
- LVPXMKPMSCBHKN-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1nccs1)N(C)c3nc4nonc4(nc3(NC2CC2))
- Standard InChI
- InChI=1S/C13H15N7OS/c1-7(13-14-5-6-22-13)20(2)12-11(15-8-3-4-8)16-9-10(17-12)19-21-18-9/h5-8H,3-4H2,1-2H3,(H,15,16,18)
- Stored Murcko scaffold
- n1onc2nc(NC3CC3)c(nc12)NCc4nccs4
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
- 5
- 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
- 121.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.641
- 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 · 24800849
Mitochondrial Fusion
Dataset #19 · 24800849