Molecule card · MolClass #25965
26667215
26667215: 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
- 26667215Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25965
- InChIKey
- RYYCEBOKDVATQN-UHFFFAOYSA-N
- Canonical SMILES
- CN(CC(O)C[N+]1CCOCC1)S(=O)(=O)[O-]
- Standard InChI
- InChI=1S/C8H18N2O5S/c1-9(16(12,13)14)6-8(11)7-10-2-4-15-5-3-10/h8,11H,2-7H2,1H3,(H,12,13,14)
- Stored Murcko scaffold
- O1CC[NH2+]CC1
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.
- 23165-19-7#8993
- 24782256#37696
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.648
- 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 · 26667215