Molecule card · MolClass #17895
1982521
1982521: 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
- 17895
- InChIKey
- JNLRSZCZSDCBHB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nnc(C1CCNCC1)n3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H14N4S/c1-2-12-21-16-19-18-15(13-8-10-17-11-9-13)20(16)14-6-4-3-5-7-14/h2-11H,1,12H2
- Stored Murcko scaffold
- n1nc(-c2ccncc2)n(c1)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.647
- 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 · 1982521