Molecule card · MolClass #35211
17388145
17388145: 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
- 17388145Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35211
- InChIKey
- DJDYZPPLJNLDDY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nc(c(C)cc2(c1))SCC(=O)N4C(C)Cc3ccccc34
- Standard InChI
- InChI=1S/C22H22N2OS/c1-14-8-9-19-18(10-14)11-15(2)22(23-19)26-13-21(25)24-16(3)12-17-6-4-5-7-20(17)24/h4-11,16H,12-13H2,1-3H3
- Stored Murcko scaffold
- n1c(SC[CH]N2c3ccccc3CC2)ccc4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.54
- 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 · 17388145