Molecule card · MolClass #17335
2063171
2063171: 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
- 17335
- InChIKey
- QXBHTSCSNCJFDH-UHFFFAOYSA-N
- Canonical SMILES
- CC3CN=C(Nc2cccc1ccccc12)S3
- Standard InChI
- InChI=1S/C14H14N2S/c1-10-9-15-14(17-10)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,15,16)
- Stored Murcko scaffold
- N1=C(SCC1)Nc2cccc3ccccc32
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.
- 97605#11199
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 2063171