Molecule card · MolClass #1673
SR-95639A
SR-95639A: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SR-95639AFlucanozole Synergizer · compound_name56463518Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1673
- InChIKey
- RUTYAHFAKWVMNH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CCCc3cc(NCCN2CCOCC2)nnc34
- Standard InChI
- InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21)
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCCc2cc1NCCN4CCOCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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.
Flucanozole Synergizer
Dataset #3 · SR-95639A
Antifungal Pump Inhibitors
Dataset #18 · 56463518