Molecule card · MolClass #15047
1782201
1782201: 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
- 15047
- InChIKey
- LDURSNDWPZXLBU-UHFFFAOYSA-N
- Canonical SMILES
- N#CSCC3Nc1ccccc1c4nc2ccccc2n34
- Standard InChI
- InChI=1S/C16H10N4S/c17-10-21-9-15-18-12-6-2-1-5-11(12)16-19-13-7-3-4-8-14(13)20(15)16/h1-8H,9H2
- Stored Murcko scaffold
- N1=Cn2c(nc3ccccc32)-c4ccccc14
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.
- 22411178#42550
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 61.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.918
- 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 · 1782201