Molecule card · MolClass #16032
1983783
1983783: 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
- 859638Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16032
- InChIKey
- LDZXSQFIFVOBGA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSC2=C(C#N)C(=O)NC1(CCCCC1)S2
- Standard InChI
- InChI=1S/C13H16N2O3S2/c1-18-10(16)8-19-12-9(7-14)11(17)15-13(20-12)5-3-2-4-6-13/h2-6,8H2,1H3,(H,15,17)
- Stored Murcko scaffold
- S1C=C[CH]NC12CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.466
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1983783
Antifungal Pump Inhibitors
Dataset #18 · 859638