Molecule card · MolClass #16715
2075353
2075353: 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
- 16715
- InChIKey
- ZBXZJZHISKCZAY-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(cc1)Cl)N3CCN=C3(COC2CCCNC2)
- Standard InChI
- InChI=1S/C15H14ClN3O3S/c16-12-3-5-14(6-4-12)23(20,21)19-9-8-18-15(19)11-22-13-2-1-7-17-10-13/h1-7,10H,8-9,11H2
- Stored Murcko scaffold
- n1cccc(OCC2=NCCN2Sc3ccccc3)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.469
- 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 · 2075353