Molecule card · MolClass #32976
26731617
26731617: 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
- 26731617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32976
- InChIKey
- MDXBEQCLQHEBTJ-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)c1csnn1)c2ccc(cc2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H7F3N4O2S/c12-11(13,14)7-3-1-6(2-4-7)9(15)17-20-10(19)8-5-21-18-16-8/h1-5H,(H2,15,17)
- Stored Murcko scaffold
- n1nc([CH]ON[CH]c2ccccc2)cs1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.583
- 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 · 26731617