Molecule card · MolClass #14885
1931657
1931657: 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
- 14885
- InChIKey
- ZZNHMAPPYVSADI-UHFFFAOYSA-O
- Canonical SMILES
- CC[N+]=2CCSC=2(C=CNc1ccccc1)
- Standard InChI
- InChI=1S/C13H16N2S/c1-2-15-10-11-16-13(15)8-9-14-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3/p+1
- Stored Murcko scaffold
- S1C(C=CNc2ccccc2)=[NH+]CC1
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
- 40.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.581
- 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 · 1931657