Molecule card · MolClass #30695
3713371
3713371: 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
- 3713371Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30695
- InChIKey
- SSPKLOFTNFMKQG-QOYUCDMASA-N
- Canonical SMILES
- CC(=N)C(C#N)=C(O)CSc2nc(C1CCCCC1)n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C20H23N5OS/c1-14(22)17(12-21)18(26)13-27-20-23-19(15-8-4-2-5-9-15)25(24-20)16-10-6-3-7-11-16/h3,6-7,10-11,15,22,26H,2,4-5,8-9,13H2,1H3/b18-17+,22-14?
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1C3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 3713371