Molecule card · MolClass #34562
24838653
24838653: 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
- 24838653Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34562
- InChIKey
- FWLAAIWMKJZWHP-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)CCNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C(=O)N3(C)
- Standard InChI
- InChI=1S/C21H24N4O6S/c1-4-31-15-7-5-14(6-8-15)23-19(26)11-12-22-32(29,30)16-9-10-18-17(13-16)20(27)25(3)21(28)24(18)2/h5-10,13,22H,4,11-12H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1cnc2ccc(SNCC[CH]Nc3ccccc3)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
- 133.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.848
- 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 · 24838653