Molecule card · MolClass #15270
1977726
1977726: 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
- 15270
- InChIKey
- DIZRAKXRZJILME-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccc(cc1)C2C=C(Nc3ncnn23)c4ccc(Cl)s4
- Standard InChI
- InChI=1S/C16H13ClN4S2/c1-22-11-4-2-10(3-5-11)13-8-12(14-6-7-15(17)23-14)20-16-18-9-19-21(13)16/h2-9,13H,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cnn2c1NC(=CC2c3ccccc3)c4sccc4
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.
- 4249768#30216
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 96.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.545
- 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 · 1977726