Molecule card · MolClass #15873
1448320
1448320: 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
- 15873
- InChIKey
- WWJGINGDQNARHZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cc2nc(NCCc1ccc(OC)c(c1)OC)c3c(C)c(C)sc3(n2)
- Standard InChI
- InChI=1S/C21H25N3O4S/c1-12-13(2)29-21-19(12)20(23-17(24-21)11-18(25)28-5)22-9-8-14-6-7-15(26-3)16(10-14)27-4/h6-7,10H,8-9,11H2,1-5H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(NCCc2ccccc2)c3ccsc13
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.
- GK 02915#80959
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.971
- 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 · 1448320