Molecule card · MolClass #14937
1983086
1983086: 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
- 14937
- InChIKey
- TYFPRPPVBNEGDJ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)N(C)C1C2(NNC(N1(C))=S)
- Standard InChI
- InChI=1S/C7H13N5OS/c1-10-4-5(12(3)7(10)13)11(2)6(14)9-8-4/h4-5,8H,1-3H3,(H,9,14)
- Stored Murcko scaffold
- [N]1[CH][N]C2NN[CH][N]C12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.3
- 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 · 1983086