Molecule card · MolClass #15984
2066112
2066112: 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
- 15984
- InChIKey
- GZQWYCDIAJTSSK-UHFFFAOYSA-N
- Canonical SMILES
- c2cnc3nc(CSc1ccc(cc1)Cl)c(n3(c2))Br
- Standard InChI
- InChI=1S/C13H9BrClN3S/c14-12-11(17-13-16-6-1-7-18(12)13)8-19-10-4-2-9(15)3-5-10/h1-7H,8H2
- Stored Murcko scaffold
- n1cccn2cc(nc12)CSc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.654 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 2066112