Molecule card · MolClass #15843
1179714
1179714: 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
- 15843
- InChIKey
- LUWYQPLQBLHOBX-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nc2ccc1CCCCc1c2s3
- Standard InChI
- InChI=1S/C11H12N2S/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h5-6H,1-4H2,(H2,12,13)
- Stored Murcko scaffold
- n1csc2c1ccc3c2CCCC3
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.
- 3717024#30933
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.33
- 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 · 1179714