Molecule card · MolClass #15041
1335785
1335785: 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
- 15041
- InChIKey
- RYXHOCTUUSOOOE-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))c2ncnn2c4c(C#N)c3CCCCc3s4
- Standard InChI
- InChI=1S/C18H16N4O2S/c1-24-15-8-11(6-7-14(15)23)17-20-10-21-22(17)18-13(9-19)12-4-2-3-5-16(12)25-18/h6-8,10,23H,2-5H2,1H3
- Stored Murcko scaffold
- n1cnn(-c2sc3c(c2)CCCC3)c1-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
- 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
- 112.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.941
- 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 · 1335785