Molecule card · MolClass #33911
24788894
24788894: 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
- 24788894Antifungal Pump Inhibitors · compound_name24788894Mitochondrial Fusion · compound_name
- MolClass ID
- 33911
- InChIKey
- QNXBHVSYEIXHAP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CC[n+]2c(csc12)c3cccs3)c4ccc(cc4)c5ccccc5
- Standard InChI
- InChI=1S/C23H19N2OS2/c26-21(19-10-8-18(9-11-19)17-5-2-1-3-6-17)15-24-12-13-25-20(16-28-23(24)25)22-7-4-14-27-22/h1-11,14,16H,12-13,15H2/q+1
- Stored Murcko scaffold
- s1cccc1-c2csc3N(C[CH]c4ccc(cc4)-c5ccccc5)CC[n+]32
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.298
- 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 · 24788894
Mitochondrial Fusion
Dataset #19 · 24788894