Molecule card · MolClass #15989
1274843
1274843: 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
- 15989
- InChIKey
- HMDPWCUQODNEGV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)sc1c2(CC(C)(C)NC1(C)(C))
- Standard InChI
- InChI=1S/C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3
- Stored Murcko scaffold
- s1ccc2c1CNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.713
- 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 · 1274843