Molecule card · MolClass #29042
24833665
24833665: 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
- 24833665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29042
- InChIKey
- LEWKKJWVCPZUDC-GFMRDNFCSA-N
- Canonical SMILES
- CC2=CC=CC3=NC(=NS(=O)(=O)c1ccc(F)cc1(F))c4ccccc4(CN23)
- Standard InChI
- InChI=1S/C20H15F2N3O2S/c1-13-5-4-8-19-23-20(16-7-3-2-6-14(16)12-25(13)19)24-28(26,27)18-10-9-15(21)11-17(18)22/h2-11H,12H2,1H3/b24-20-
- Stored Murcko scaffold
- N(Sc1ccccc1)=C2N=C3C=CC=CN3Cc4ccccc24
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.178
- 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 · 24833665