Molecule card · MolClass #29657
49667250
49667250: 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
- 49667250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29657
- InChIKey
- OCKZKDLYDBNEOR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(CCNC(=O)c3cc2c(O)nc1ccccc1c2s3)OCC
- Standard InChI
- InChI=1S/C19H22N2O4S/c1-3-24-16(25-4-2)9-10-20-19(23)15-11-13-17(26-15)12-7-5-6-8-14(12)21-18(13)22/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,20,23)(H,21,22)
- Stored Murcko scaffold
- n1cc2ccsc2c3ccccc13
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.
- 49668952#28693
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.25
- 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 · 49667250