Molecule card · MolClass #17204
1742082
1742082: 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
- 17204
- InChIKey
- YXVYRMDNIFLLPI-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c3nnc(cc23)c4cccs4
- Standard InChI
- InChI=1S/C15H8N2OS/c18-15-10-5-2-1-4-9(10)14-11(15)8-12(16-17-14)13-6-3-7-19-13/h1-8H
- Stored Murcko scaffold
- n1nc-2c(cc1-c3sccc3)[CH]c4ccccc42
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.953
- 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 · 1742082