Molecule card · MolClass #35125
17432840
17432840: 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
- 17432840Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35125
- InChIKey
- PDXOUHFDWIQZAD-RMKNXTFCSA-N
- Canonical SMILES
- c1ccc(cc1)C=CCNn2cnnc2SCc3ccccc3Cl
- Standard InChI
- InChI=1S/C18H17ClN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n(c1)NCC=Cc3ccccc3
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.
- 17388018#41512
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.874 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.917
- 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 · 17432840