Molecule card · MolClass #17528
1478899
1478899: 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
- 17528
- InChIKey
- AWUWMQFRQHJSKL-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNc2nc(nc1ccccc12)SCC#N)cc3(OC)
- Standard InChI
- InChI=1S/C20H20N4O2S/c1-25-17-8-7-14(13-18(17)26-2)9-11-22-19-15-5-3-4-6-16(15)23-20(24-19)27-12-10-21/h3-8,13H,9,11-12H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(NCCc2ccccc2)c3ccccc13
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.
- 49729242#34274
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.038
- 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 · 1478899