Molecule card · MolClass #17644
3119898
3119898: 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
- 17644
- InChIKey
- IXYCQDHQPQDUIY-XNTDXEJSSA-N
- Canonical SMILES
- CCN4C(=O)C(=Cc2cccc3C(=O)c1ccccc1c23)OC4=S
- Standard InChI
- InChI=1S/C19H13NO3S/c1-2-20-18(22)15(23-19(20)24)10-11-6-5-9-14-16(11)12-7-3-4-8-13(12)17(14)21/h3-10H,2H2,1H3/b15-10+
- Stored Murcko scaffold
- [N]1[CH]OC([CH]1)=Cc2cccc3[CH]c4ccccc4-c23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.761
- 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 · 3119898