Molecule card · MolClass #17288
3123927
3123927: 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
- 17288
- InChIKey
- BAWCGFMXNWLZJG-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NC(=O)c2cccc1C(=O)CCSc12
- Standard InChI
- InChI=1S/C14H17NO2S/c1-3-9(2)15-14(17)11-6-4-5-10-12(16)7-8-18-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- S1c2ccccc2[CH]CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 3123927