Molecule card · MolClass #15166
2067293
2067293: 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
- 15166
- InChIKey
- QUVVMMZEGKWWHK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN2c1ccccc1SC2(=O))Nc3ccon3
- Standard InChI
- InChI=1S/C13H11N3O3S/c17-12(14-11-6-8-19-15-11)5-7-16-9-3-1-2-4-10(9)20-13(16)18/h1-4,6,8H,5,7H2,(H,14,15,17)
- Stored Murcko scaffold
- n1occc1N[CH]CCN2[CH]Sc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.158
- 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 · 2067293