Molecule card · MolClass #33275
846068
846068: 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
- 846068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33275
- InChIKey
- SIYAWMXBMXBSQT-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)CSc2nnc(c1ccccc12)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C19H23N5OS/c1-5-23(6-2)17(25)12-26-19-16-10-8-7-9-15(16)18(20-21-19)24-14(4)11-13(3)22-24/h7-11H,5-6,12H2,1-4H3
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)-n3nccc3
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.
- 24797044#36762
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 846068