Molecule card · MolClass #15132
1592397
1592397: 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
- 15132
- InChIKey
- QKXUKTQMBMOZDF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc3csc(N=C2CCCCC2)n3
- Standard InChI
- InChI=1S/C15H17N3S/c1-3-7-12(8-4-1)16-14-11-19-15(18-14)17-13-9-5-2-6-10-13/h1,3-4,7-8,11,16H,2,5-6,9-10H2
- Stored Murcko scaffold
- n1c(N=C2CCCCC2)scc1Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- 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 · 1592397