Molecule card · MolClass #32645
14735876
14735876: 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
- 14735876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32645
- InChIKey
- POUGMMNWNZCCKK-HJWRWDBZSA-N
- Canonical SMILES
- CCC(C)=C2C(=O)N=C(N1CCOCC1)S2
- Standard InChI
- InChI=1S/C11H16N2O2S/c1-3-8(2)9-10(14)12-11(16-9)13-4-6-15-7-5-13/h3-7H2,1-2H3/b9-8-
- Stored Murcko scaffold
- n1ccsc1N2CCOCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.392
- 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 · 14735876