Molecule card · MolClass #30494
24816620
24816620: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24816620Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30494
- InChIKey
- DLNNMFIRZRJFFB-SEYXRHQNSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)N(C)C(=NC(=O)C1CC1)S2
- Standard InChI
- InChI=1S/C12H16N2O3S/c1-4-17-11(16)9-7(2)14(3)12(18-9)13-10(15)8-5-6-8/h8H,4-6H2,1-3H3/b13-12-
- Stored Murcko scaffold
- N([CH]C1CC1)=C2SC=CN2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.886
- 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 · 24816620