Molecule card · MolClass #34783
22416317
22416317: 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
- 22416317Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34783
- InChIKey
- NHQIWWFJTUTRQP-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)CCSCCC(=O)NC(C)c1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C22H28N2O2S/c1-17(19-9-5-3-6-10-19)23-21(25)13-15-27-16-14-22(26)24-18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- S(CC[CH]NCc1ccccc1)CC[CH]NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.313
- 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 · 22416317