Molecule card · MolClass #15581
1536710
1536710: 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
- 15581
- InChIKey
- LBAYFKVBSOPXGC-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccccc1SCc2cn3ccccc3(n2)
- Standard InChI
- InChI=1S/C14H13N3S/c15-12-5-1-2-6-13(12)18-10-11-9-17-8-4-3-7-14(17)16-11/h1-9H,10,15H2
- Stored Murcko scaffold
- n1c2ccccn2cc1CSc3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.92
- 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 · 1536710