Molecule card · MolClass #34559
24838377
24838377: 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
- 24838377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34559
- InChIKey
- QFZQQDONSKWFGE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(CCNC(=O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C(=O)N2(C))cc3
- Standard InChI
- InChI=1S/C22H26N4O5S/c1-15-4-6-16(7-5-15)10-12-23-20(27)11-13-24-32(30,31)17-8-9-19-18(14-17)21(28)26(3)22(29)25(19)2/h4-9,14,24H,10-13H2,1-3H3,(H,23,27)
- Stored Murcko scaffold
- n1cnc2ccc(SNCC[CH]NCCc3ccccc3)cc2c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.249
- 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 · 24838377