Molecule card · MolClass #15096
1309580
1309580: 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
- 15096
- InChIKey
- YXQNIFCRMIMUPG-UHFFFAOYSA-N
- Canonical SMILES
- O=CNc1nc(cs1)C2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C12H10N2O3S/c15-7-13-12-14-8(6-18-12)11-5-16-9-3-1-2-4-10(9)17-11/h1-4,6-7,11H,5H2,(H,13,14,15)
- Stored Murcko scaffold
- n1cscc1C2Oc3ccccc3OC2
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.
- 17512011#28512
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.625
- 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 · 1309580