Molecule card · MolClass #17946
1982755
1982755: 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
- 17946
- InChIKey
- WKXBEVIDYJAYMI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN=C1CSC2C(SC1)SC(=S)S2)C3CCCNC3
- Standard InChI
- InChI=1S/C12H9N3OS5/c16-9(7-2-1-3-13-4-7)15-14-8-5-18-10-11(19-6-8)21-12(17)20-10/h1-4H,5-6H2,(H,15,16)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN=C2CSC=3S[CH]SC3SC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.681
- 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 · 1982755