Molecule card · MolClass #15211
1923903
1923903: 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
- 15211
- InChIKey
- TWJFPNIZVVDNJG-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CN=C2N(C1)C(=O)C(CO)(CO)S2
- Standard InChI
- InChI=1S/C9H15N3O3S/c1-2-11-5-10-8-12(6-11)7(15)9(3-13,4-14)16-8/h13-14H,2-6H2,1H3
- Stored Murcko scaffold
- N1=C2SC[CH]N2CNC1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.929
- 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 · 1923903