Molecule card · MolClass #14745
1572807
1572807: 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
- 14745
- InChIKey
- PIHFCJOWQGCUAQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2NN1C(=O)CC(O)NC1S2
- Standard InChI
- InChI=1S/C8H9N3O2S/c1-2-3-6-10-11-7(13)4-5(12)9-8(11)14-6/h4,12H,2-3H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2N=CSC12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.034
- 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 · 1572807