Molecule card · MolClass #16872
3035598
3035598: 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
- 16872
- InChIKey
- NDWOFYOUUNQITM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC3NC1CCSC1C(=O)N3(CCc2ccccc2))Nc4nccs4
- Standard InChI
- InChI=1S/C19H18N4O2S3/c24-15(22-18-20-8-11-27-18)12-28-19-21-14-7-10-26-16(14)17(25)23(19)9-6-13-4-2-1-3-5-13/h1-5,8,11H,6-7,9-10,12H2,(H,20,22,24)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSC2=NC3=C(SCC3)[CH]N2CCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.53
- 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 · 3035598