Molecule card · MolClass #80791
TG 00130
TG 00130: 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
- TG 00130Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80791
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)Nc3nnc(NC(=O)Nc2ccc(cc2)Cl)[nH]3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(Nc2ccccc2)[nH]c1N[CH]Nc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.671
- 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 · TG 00130