Molecule card · MolClass #31328
4261265
4261265: 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
- 4261265Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31328
- InChIKey
- ALESBIISZUYLNK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc2nc1ccccc1n3cnnc23
- Standard InChI
- InChI=1S/C13H12N4O2S/c1-2-19-11(18)7-20-13-12-16-14-8-17(12)10-6-4-3-5-9(10)15-13/h3-6,8H,2,7H2,1H3
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2c1
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
- 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
- 94.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.044
- 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 · 4261265