Molecule card · MolClass #80491
JFD 03027
JFD 03027: 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 03027Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80491
- InChIKey
- RXUZNXFHFOJPNZ-GZTJUZNOSA-N
- Canonical SMILES
- c1ccc(cc1)n3nnnc3(CC=NNc2ccccc2Cl)
- Standard InChI
- InChI=1S/C15H13ClN6/c16-13-8-4-5-9-14(13)18-17-11-10-15-19-20-21-22(15)12-6-2-1-3-7-12/h1-9,11,18H,10H2/b17-11+
- 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 03028#80492
- 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
- 312.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.872
- 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 03027