Molecule card · MolClass #17283
2061593
2061593: 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
- 17283
- InChIKey
- KNGZSCMUQIROQK-SDNWHVSQSA-N
- Canonical SMILES
- O=C1CCCC1=C2N(C(=O)CS2)c3ccccc3
- Standard InChI
- InChI=1S/C14H13NO2S/c16-12-8-4-7-11(12)14-15(13(17)9-18-14)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2/b14-11+
- Stored Murcko scaffold
- S1C(=C2[CH]CCC2)N([CH]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
- 3
- 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
- 62.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.443
- 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 · 2061593