Molecule card · MolClass #33118
26661944
26661944: 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
- 26661944Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33118
- InChIKey
- UDCZKMFPYCKGFS-LUAWRHEFSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C=C2C(=O)N(CC)C(=S)S2
- Standard InChI
- InChI=1S/C14H20N2O3S2/c1-3-16-12(17)11(21-14(16)20)9-15-7-5-6-10(8-15)13(18)19-4-2/h9-10H,3-8H2,1-2H3/b11-9-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CN2CCCCC2
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
- 107.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.648
- 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 · 26661944