Molecule card · MolClass #17977
1988226
1988226: 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
- 17977
- InChIKey
- XTUYXDKLQKSHDK-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3ccsc3(cc2(C(=O)NCc1ccccc1))
- Standard InChI
- InChI=1S/C16H16N2OS/c1-2-18-13-8-9-20-15(13)10-14(18)16(19)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,19)
- Stored Murcko scaffold
- s1ccc2[nH]c([CH]NCc3ccccc3)cc12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.588
- 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 · 1988226