Molecule card · MolClass #14827
1984002
1984002: 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
- 14827
- InChIKey
- LLHFVOKUURCPDM-UHFFFAOYSA-N
- Canonical SMILES
- CCSc2nc3c(N)ncn(Cc1ccccc1)c3(n2)
- Standard InChI
- InChI=1S/C14H15N5S/c1-2-20-14-17-11-12(15)16-9-19(13(11)18-14)8-10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
- Stored Murcko scaffold
- n1cc-2ncnc2n(c1)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.902
- 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 · 1984002