Molecule card · MolClass #17726
1943881
1943881: 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
- 17726
- InChIKey
- NEGLFVTUHKEFIB-AATRIKPKSA-N
- Canonical SMILES
- CC=CC(=O)N2c1ccc(cc1C3C(C2(C)(C))SSC3=S)OC
- Standard InChI
- InChI=1S/C17H17NO2S3/c1-5-6-13(19)18-12-8-7-10(20-4)9-11(12)14-15(17(18,2)3)22-23-16(14)21/h5-9H,1-4H3/b6-5+
- Stored Murcko scaffold
- [N]1c2ccccc2C=3[CH]SSC3C1
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.
- 1980744#16721
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.948
- 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 · 1943881