Molecule card · MolClass #15684
3024538
3024538: 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
- 15684
- InChIKey
- XKESSWLTFDFZBK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1cc(O)n(n1)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C14H13N3O3S/c1-2-20-13(19)8-9-7-12(18)17(16-9)14-15-10-5-3-4-6-11(10)21-14/h3-7,18H,2,8H2,1H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3s2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.478
- 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 · 3024538