Molecule card · MolClass #14317
3068864
3068864: 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
- 14317
- InChIKey
- PXNGRYDPBQWJBZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=CC(CCCO)=CC(c1cccs1)N(C)C=C2(C(=O)OC)
- Standard InChI
- InChI=1S/C19H23NO5S/c1-20-12-15(19(23)25-3)14(18(22)24-2)10-13(6-4-8-21)11-16(20)17-7-5-9-26-17/h5,7,9-12,16,21H,4,6,8H2,1-3H3
- Stored Murcko scaffold
- s1cccc1C2C=CC=CC=CN2
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.
- 3070656#14434
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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 · 3068864