Molecule card · MolClass #27795
3716668
3716668: 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
- 3716668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27795
- InChIKey
- YEIDKHAMDCUHDI-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CNc2nc1ccccc1n2c5ncnc4c5(c3CCCc3s4)
- Standard InChI
- InChI=1S/C19H19N5OS/c1-11(25)9-20-19-23-13-6-2-3-7-14(13)24(19)17-16-12-5-4-8-15(12)26-18(16)22-10-21-17/h2-3,6-7,10-11,25H,4-5,8-9H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1cnc(c2c1sc3c2CCC3)-n4cnc5ccccc54
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.
- 14747016#37373
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.215
- 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 · 3716668