Molecule card · MolClass #16702
1967180
1967180: 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
- 16702
- InChIKey
- FVASFDGKMBMUGZ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1cc(Cl)sc1Cl)N2CCN(CC2)C3CNCCN3
- Standard InChI
- InChI=1S/C12H12Cl2N4O2S2/c13-10-7-9(12(14)21-10)22(19,20)18-5-3-17(4-6-18)11-8-15-1-2-16-11/h1-2,7-8H,3-6H2
- Stored Murcko scaffold
- n1ccnc(c1)N2CCN(Sc3cscc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.978
- 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 · 1967180