Molecule card · MolClass #15445
1951016
1951016: 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
- 15445
- InChIKey
- GNENWPFKUOZLCE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c2(C(=O)Nc1nncs1))c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C13H8Cl2N4O2S/c1-6-9(12(20)17-13-18-16-5-22-13)11(19-21-6)10-7(14)3-2-4-8(10)15/h2-5H,1H3,(H,17,18,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2conc2-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 1951016