Molecule card · MolClass #16763
3122206
3122206: 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
- 16763
- InChIKey
- LYAVSQAXRGJZJX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccs1)c4cc3COc2ccccc2c3s4
- Standard InChI
- InChI=1S/C17H13NO2S2/c19-17(18-9-12-4-3-7-21-12)15-8-11-10-20-14-6-2-1-5-13(14)16(11)22-15/h1-8H,9-10H2,(H,18,19)
- Stored Murcko scaffold
- O1c2ccccc2-c3sc([CH]NCc4sccc4)cc3C1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.077
- 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 · 3122206