Molecule card · MolClass #17926
1989233
1989233: 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
- 17926
- InChIKey
- XHCNJPZKMGZQCF-UHFFFAOYSA-N
- Canonical SMILES
- CCC2CCCCN2(C(=O)CSC1NCCCC1(C(=O)O))
- Standard InChI
- InChI=1S/C15H20N2O3S/c1-2-11-6-3-4-9-17(11)13(18)10-21-14-12(15(19)20)7-5-8-16-14/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ccccc1SC[CH]N2CCCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 1989233