Molecule card · MolClass #15051
1935532
1935532: 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
- 15051
- InChIKey
- ZKROGKDKZNBCDE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)NNc3nnc(n3(Nc2ccccc2))S
- Standard InChI
- InChI=1S/C14H14N6S/c21-14-18-17-13(16-15-11-7-3-1-4-8-11)20(14)19-12-9-5-2-6-10-12/h1-10,15,19H,(H,16,17)(H,18,21)
- Stored Murcko scaffold
- n1nc(NNc2ccccc2)n(c1)Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.134
- 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 · 1935532