Molecule card · MolClass #27108
17410687
17410687: 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
- 17410687Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27108
- InChIKey
- ASMHUUPOUYGCHQ-UHFFFAOYSA-N
- Canonical SMILES
- C(=NOCc1ccc(cc1Cl)Cl)Nc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C14H10Cl2N4OS/c15-10-2-1-9(12(16)5-10)6-21-20-8-18-13-11-3-4-22-14(11)19-7-17-13/h1-5,7-8H,6H2,(H,17,18,19,20)
- Stored Murcko scaffold
- N(OCc1ccccc1)=CNc2ncnc3sccc32
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.
- 17411103#45630
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.393
- 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 · 17410687