Molecule card · MolClass #31754
24829027
24829027: 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
- 24829027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31754
- InChIKey
- FLFMIECXSCVSCM-BQYQJAHWSA-N
- Canonical SMILES
- CCOC(O)=C1C(C)=NC(NC1(C))=S
- Standard InChI
- InChI=1S/C9H14N2O2S/c1-4-13-8(12)7-5(2)10-9(14)11-6(7)3/h5,12H,4H2,1-3H3,(H,10,14)/b8-7+
- Stored Murcko scaffold
- N1=C[CH]CN[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.36
- 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 · 24829027