Molecule card · MolClass #17769
3125125
3125125: 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
- 17769
- InChIKey
- QDGHEVDNLLGRTE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)c4cc3CSc2cc(ccc2c3s4)Cl
- Standard InChI
- InChI=1S/C18H18ClNOS2/c1-11-4-6-20(7-5-11)18(21)16-8-12-10-22-15-9-13(19)2-3-14(15)17(12)23-16/h2-3,8-9,11H,4-7,10H2,1H3
- Stored Murcko scaffold
- s1c(cc2c1-c3ccccc3SC2)[CH]N4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.452
- 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 · 3125125