Molecule card · MolClass #28327
49718865
49718865: 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
- 49718865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28327
- InChIKey
- RSNQKJZSCJJIGO-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1nccs1)N(C)C(=O)c4cn(Cc3cccc2ccccc23)nn4
- Standard InChI
- InChI=1S/C20H19N5OS/c1-14(19-21-10-11-27-19)24(2)20(26)18-13-25(23-22-18)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,13-14H,12H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1[CH][N]Cc2nccs2)Cc3cccc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.937
- 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 · 49718865