Molecule card · MolClass #15632
3039972
3039972: 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
- 15632
- InChIKey
- XQLAXUGXSUPXCC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc3c(c1)NC2N(NC(N)S2)C3(=O)
- Standard InChI
- InChI=1S/C11H8N4O3S/c1-18-9(17)5-2-3-6-7(4-5)13-11-15(8(6)16)14-10(12)19-11/h2-4H,1H3,(H2,12,14)
- Stored Murcko scaffold
- N1=CSC2=Nc3ccccc3[CH]N12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.51
- 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 · 3039972