Molecule card · MolClass #31329
57264223
57264223: 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
- 57264223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31329
- InChIKey
- FTUWQZFUXYXVSK-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1SCC(=O)N(C)C2(C#N)(CCCCC2)
- Standard InChI
- InChI=1S/C12H18N6OS/c1-17(12(9-13)6-4-3-5-7-12)10(19)8-20-11-14-15-16-18(11)2/h3-8H2,1-2H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH][N]C2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.085
- 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 · 57264223