Molecule card · MolClass #80428
GK 03380
GK 03380: 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
- GK 03380Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80428
- InChIKey
- XSCMNQGFHHGUOU-GFCCVEGCSA-N
- Canonical SMILES
- CC(Nc3ncnc2c3(c1CCCCc1s2))c4ccccc4
- Standard InChI
- InChI=1S/C18H19N3S/c1-12(13-7-3-2-4-8-13)21-17-16-14-9-5-6-10-15(14)22-18(16)20-11-19-17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,20,21)/t12-/m1/s1
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3c1sc4c3CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.808
- 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 · GK 03380