Molecule card · MolClass #35255
14741892
14741892: 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
- 14741892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35255
- InChIKey
- WCXFKGAZGVQTNA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)OC)NC(=O)CCNS(=O)(=O)c2ccc3NC(=O)CCc3(c2)
- Standard InChI
- InChI=1S/C20H23N3O6S/c1-28-15-10-14(11-16(12-15)29-2)22-20(25)7-8-21-30(26,27)17-4-5-18-13(9-17)3-6-19(24)23-18/h4-5,9-12,21H,3,6-8H2,1-2H3,(H,22,25)(H,23,24)
- Stored Murcko scaffold
- S(NCC[CH]Nc1ccccc1)c2ccc3N[CH]CCc3c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.527
- 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 · 14741892