Molecule card · MolClass #15934
3118107
3118107: 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
- 15934
- InChIKey
- LRRDTJUVWSJCMS-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1S)c2csc3ccccc23
- Standard InChI
- InChI=1S/C12H11N3S2/c1-2-15-11(13-14-12(15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,14,16)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2csc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 3118107