Molecule card · MolClass #32273
14729482
14729482: 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
- 14729482Antifungal Pump Inhibitors · compound_name14729482Mitochondrial Fusion · compound_name
- MolClass ID
- 32273
- InChIKey
- PIVJUWQZDWVUGW-AATRIKPKSA-N
- Canonical SMILES
- CSc2nsc(C=CNc1cccc(c1)Cl)c2(C#N)
- Standard InChI
- InChI=1S/C13H10ClN3S2/c1-18-13-11(8-15)12(19-17-13)5-6-16-10-4-2-3-9(14)7-10/h2-7,16H,1H3/b6-5+
- Stored Murcko scaffold
- n1sc(cc1)C=CNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.381
- 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 · 14729482
Mitochondrial Fusion
Dataset #19 · 14729482