Molecule card · MolClass #35244
14745420
14745420: 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
- 14745420Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35244
- InChIKey
- RDGNNVYFMGWJLC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)c4nc(Nc2ccccc2N3CCOCC3)sc4Cl
- Standard InChI
- InChI=1S/C20H20ClN3O3S2/c1-14-6-8-15(9-7-14)29(25,26)19-18(21)28-20(23-19)22-16-4-2-3-5-17(16)24-10-12-27-13-11-24/h2-9H,10-13H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1c(Sc2ccccc2)csc1Nc3ccccc3N4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.977 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.717
- 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 · 14745420