Molecule card · MolClass #25839
14727539
14727539: 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
- 14727539Antifungal Pump Inhibitors · compound_name14727539Mitochondrial Fusion · compound_name
- MolClass ID
- 25839
- InChIKey
- UYWXVAJGELGXNY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)c4nncn4(c2ccccc2S3)
- Standard InChI
- InChI=1S/C14H9N3S/c1-3-7-12-10(5-1)14-16-15-9-17(14)11-6-2-4-8-13(11)18-12/h1-9H
- Stored Murcko scaffold
- n1nc2-c3ccccc3Sc4ccccc4-n2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.036
- 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 · 14727539
Mitochondrial Fusion
Dataset #19 · 14727539