Molecule card · MolClass #25669
4246142
4246142: 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
- 4246142Antifungal Pump Inhibitors · compound_name4246142Mitochondrial Fusion · compound_name
- MolClass ID
- 25669
- InChIKey
- ABYGAJPOIMHMSY-UHFFFAOYSA-N
- Canonical SMILES
- CNC1=CSC(C)=C(C)C1(=O)
- Standard InChI
- InChI=1S/C8H11NOS/c1-5-6(2)11-4-7(9-3)8(5)10/h4,9H,1-3H3
- Stored Murcko scaffold
- S1C=C[CH]C=C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 169.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.505
- 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 · 4246142
Mitochondrial Fusion
Dataset #19 · 4246142