Molecule card · MolClass #32401
24780371
24780371: 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
- 24780371Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32401
- InChIKey
- NEFIMYJEACGIMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C(=O)C2CCCN(C2)Cc3cc(F)ccc3n4cccn4
- Standard InChI
- InChI=1S/C21H22FN3OS/c1-15-7-11-27-21(15)20(26)16-4-2-9-24(13-16)14-17-12-18(22)5-6-19(17)25-10-3-8-23-25/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
- Stored Murcko scaffold
- n1cccn1-c2ccccc2CN3CCCC([CH]c4sccc4)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.213
- 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 · 24780371