Molecule card · MolClass #34850
22411429
22411429: 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
- 22411429Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34850
- InChIKey
- DZBAWCDRXVJVJA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(CCC(=O)Nc3nnc(C2CC2)s3)S(=O)(=O)c4ccccc4
- Standard InChI
- InChI=1S/C21H22N4O3S2/c1-15-7-11-17(12-8-15)25(30(27,28)18-5-3-2-4-6-18)14-13-19(26)22-21-24-23-20(29-21)16-9-10-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(sc1N[CH]CCN(Sc2ccccc2)c3ccccc3)C4CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.327
- 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 · 22411429