Molecule card · MolClass #15186
3034927
3034927: 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
- 15186
- InChIKey
- CVPWXBNBOIRLRS-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(c1ccccc1)SC3=NCCN23
- Standard InChI
- InChI=1S/C12H12N2S/c1-9-11(10-5-3-2-4-6-10)15-12-13-7-8-14(9)12/h2-6H,7-8H2,1H3
- Stored Murcko scaffold
- N1=C2SC(=CN2CC1)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.904
- 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 · 3034927