Molecule card · MolClass #28854
22413190
22413190: 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
- 22413190Antifungal Pump Inhibitors · compound_name22413190Mitochondrial Fusion · compound_name
- MolClass ID
- 28854
- InChIKey
- YNLKJTVSDMCHHI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CC3CNCc2cccc(c23)S4
- Standard InChI
- InChI=1S/C16H15NS/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13/h1-7,13,17H,8-10H2
- Stored Murcko scaffold
- S1c2ccccc2CC3c4c1cccc4CNC3
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.
- 22414731#39866
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.291
- 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 · 22413190
Mitochondrial Fusion
Dataset #19 · 22413190