Molecule card · MolClass #26160
4240624
4240624: 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
- 4240624Antifungal Pump Inhibitors · compound_name4240624Mitochondrial Fusion · compound_name
- MolClass ID
- 26160
- InChIKey
- GLOHANSTICKTGM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2nc(c1ccccc1)[n+](C)s2
- Standard InChI
- InChI=1S/C11H14N3S/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1
- Stored Murcko scaffold
- n1cs[nH+]c1-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.45
- 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 · 4240624
Mitochondrial Fusion
Dataset #19 · 4240624