Molecule card · MolClass #32685
14740799
14740799: 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
- 14740799Antifungal Pump Inhibitors · compound_name14740799Mitochondrial Fusion · compound_name
- MolClass ID
- 32685
- InChIKey
- ZALVDCZZODGNLH-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(OCC)C(C#N)=C1SCN(CS1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C15H18ClN2O3PS2/c1-3-20-22(19,21-4-2)14(9-17)15-23-10-18(11-24-15)13-7-5-12(16)6-8-13/h5-8H,3-4,10-11H2,1-2H3
- Stored Murcko scaffold
- S1[CH]SCN(c2ccccc2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.874 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.241
- 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 · 14740799
Mitochondrial Fusion
Dataset #19 · 14740799