Molecule card · MolClass #30518
24780987
24780987: 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
- 24780987Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30518
- InChIKey
- NJJAIWALWICWIB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC3(N=C2N(CCS2)C3(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C12H11F3N4OS/c1-7-2-3-16-8(6-7)17-11(12(13,14)15)9(20)19-4-5-21-10(19)18-11/h2-3,6H,4-5H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1NC2N=C3SCCN3[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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 · 24780987