Molecule card · MolClass #14781
2063605
2063605: 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
- 14781
- InChIKey
- CJONQDFLPVCQMW-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn3c(C)cc(C(=O)CSc2nnc1ccccn12)c3(C)
- Standard InChI
- InChI=1S/C17H18N4OS/c1-4-8-20-12(2)10-14(13(20)3)15(22)11-23-17-19-18-16-7-5-6-9-21(16)17/h4-7,9-10H,1,8,11H2,2-3H3
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]c3cc[nH]c3
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.
- 7967684#36914
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.944
- 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 · 2063605