Molecule card · MolClass #16023
2068135
2068135: 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
- 16023
- InChIKey
- HSMYCQNCPYPUCG-UHFFFAOYSA-N
- Canonical SMILES
- c4cc(c2nn1c(nnc1s2)c3ccc(cc3)Br)sc4
- Standard InChI
- InChI=1S/C13H7BrN4S2/c14-9-5-3-8(4-6-9)11-15-16-13-18(11)17-12(20-13)10-2-1-7-19-10/h1-7H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4sccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.932
- 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 · 2068135