Molecule card · MolClass #16385
1984236
1984236: 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
- MolClass ID
- 16385
- InChIKey
- QSVDRGTXPDNZQZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)n1ncnc1S2)Nc3ccc(cc3)Br
- Standard InChI
- InChI=1S/C12H9BrN4O2S/c13-7-1-3-8(4-2-7)16-10(18)5-9-11(19)17-12(20-9)14-6-15-17/h1-4,6,9H,5H2,(H,16,18)
- Stored Murcko scaffold
- n1cnn2[CH]C(Sc12)C[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.
- 24795544#48017
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.113
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1984236