Molecule card · MolClass #14960
1984178
1984178: 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
- 4261442Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14960
- InChIKey
- SEEBZSXGWQRHLB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2CNC1N(CCS1)C2(=O)
- Standard InChI
- InChI=1S/C9H8N2O3S/c1-2-14-8(13)6-5-10-9-11(7(6)12)3-4-15-9/h3-5H,2H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=CSC12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.141
- 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 · 1984178
Antifungal Pump Inhibitors
Dataset #18 · 4261442