Molecule card · MolClass #29267
22404787
22404787: 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
- 22404787Antifungal Pump Inhibitors · compound_name22404787Mitochondrial Fusion · compound_name
- MolClass ID
- 29267
- InChIKey
- XVJGOUNYBHECHL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ncc1[N+](=O)[O-])Sc2nccn2(C)
- Standard InChI
- InChI=1S/C10H10N4O2S/c1-7-5-9(12-6-8(7)14(15)16)17-10-11-3-4-13(10)2/h3-6H,1-2H3
- Stored Murcko scaffold
- n1ccccc1Sc2ncc[nH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.426
- 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 · 22404787
Mitochondrial Fusion
Dataset #19 · 22404787