Molecule card · MolClass #18207
1639457
1639457: 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
- 18207
- InChIKey
- OWRBPYBCHMRKHX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N=C2N(C)c1ccc(cc1S2)S(C)(=O)=O
- Standard InChI
- InChI=1S/C11H12N2O3S2/c1-7(14)12-11-13(2)9-5-4-8(18(3,15)16)6-10(9)17-11/h4-6H,1-3H3
- Stored Murcko scaffold
- S1[CH]Nc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.01
- 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 · 1639457