Molecule card · MolClass #27777
24779864
24779864: 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
- 24779864Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27777
- InChIKey
- BOTMMFMPSATKNZ-UHFFFAOYSA-M
- Canonical SMILES
- CN(CCO)CCC(=O)NC1(C)(CS(=O)(=O)CC1S(=O)(=O)[O-])
- Standard InChI
- InChI=1S/C11H22N2O7S2/c1-11(12-10(15)3-4-13(2)5-6-14)8-21(16,17)7-9(11)22(18,19)20/h9,14H,3-8H2,1-2H3,(H,12,15)(H,18,19,20)/p-1
- Stored Murcko scaffold
- S1CCCC1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.273
- 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 · 24779864