Molecule card · MolClass #28757
14743241
14743241: 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
- 14743241Antifungal Pump Inhibitors · compound_name14743241Mitochondrial Fusion · compound_name
- MolClass ID
- 28757
- InChIKey
- WNNPRGGVTYMKOL-UHFFFAOYSA-N
- Canonical SMILES
- CN6CC(c1ccccc1)C3(C(=O)N(Cc2ccco2)C(=S)S3)(C56(C(=O)Nc4ccccc45))
- Standard InChI
- InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)
- Stored Murcko scaffold
- o1cccc1CN2[CH]SC3([CH]2)C(c4ccccc4)CNC53[CH]Nc6ccccc65
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.504
- 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 · 14743241
Mitochondrial Fusion
Dataset #19 · 14743241