Molecule card · MolClass #17083
1984730
1984730: 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
- 17083
- InChIKey
- UEIXRXFQBGVSNY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc4c(nn2)Nc3ccccc3S4
- Standard InChI
- InChI=1S/C17H13N3OS/c1-21-12-8-6-11(7-9-12)14-10-16-17(20-19-14)18-13-4-2-3-5-15(13)22-16/h2-10H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1nc2Nc3ccccc3Sc2cc1-c4ccccc4
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
- 1
- 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
- 72.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.376
- 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 · 1984730