Molecule card · MolClass #80492
JFD 03028
JFD 03028: 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
- JFD 03028Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80492
- InChIKey
- RDIZUWNOCFCTBL-GIJQJNRQSA-N
- Canonical SMILES
- Fc3ccc(NN=CCc2nnnn2(c1ccccc1))c(F)c3
- Standard InChI
- InChI=1S/C15H12F2N6/c16-11-6-7-14(13(17)10-11)19-18-9-8-15-20-21-22-23(15)12-4-2-1-3-5-12/h1-7,9-10,19H,8H2/b18-9+
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CC=NNc3ccccc3
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.
- 26730526#28420
- JFD 03027#80491
- Clc1ccccc1NN=CCc1nnnn1-c1ccccc1#150809
- Fc1ccc(NN=CCc2nnnn2-c2ccccc2)c(F)c1#150810
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
- 67.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.572
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03028