Molecule card · MolClass #28150
856606
856606: 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
- 856606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28150
- InChIKey
- UQELQRCDHORXNM-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)C2=C(N=C1SCC#N)c3ccccc3(CC2(C)(C))
- Standard InChI
- InChI=1S/C19H19N3OS/c1-4-10-22-17(23)15-16(21-18(22)24-11-9-20)14-8-6-5-7-13(14)12-19(15,2)3/h4-8H,1,10-12H2,2-3H3
- Stored Murcko scaffold
- n1cnc2-c3ccccc3CCc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.015
- 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 · 856606