Molecule card · MolClass #32390
24824523
24824523: 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
- 24824523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32390
- InChIKey
- GXWCHBRELOMVES-UHFFFAOYSA-N
- Canonical SMILES
- CNC(NNC(=O)c3c(c1ccccn1)c2ncc(cc2s3)C(F)(F)F)=S
- Standard InChI
- InChI=1S/C16H12F3N5OS2/c1-20-15(26)24-23-14(25)13-11(9-4-2-3-5-21-9)12-10(27-13)6-8(7-22-12)16(17,18)19/h2-7H,1H3,(H,23,25)(H2,20,24,26)
- Stored Murcko scaffold
- n1ccccc1-c2csc3cccnc32
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.683
- 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 · 24824523