Molecule card · MolClass #30971
17511106
17511106: 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
- 17511106Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30971
- InChIKey
- URAKQROFWQKFAL-YDZHTSKRSA-N
- Canonical SMILES
- CCN(CC)c4ccc(C=Nc3c(C#N)c2C1CCN(CC1)c2s3)c(O)c4
- Standard InChI
- InChI=1S/C21H24N4OS/c1-3-24(4-2)16-6-5-15(18(26)11-16)13-23-20-17(12-22)19-14-7-9-25(10-8-14)21(19)27-20/h5-6,11,13-14,26H,3-4,7-10H2,1-2H3/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2sc3c(c2)C4CCN3CC4
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.
- 3025410#15106
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.872
- 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 · 17511106