Molecule card · MolClass #16505
1918203
1918203: 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
- 16505
- InChIKey
- DKHKMJNKDGYJLG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(O))C=C3C(=O)N2CCCN=C2S3
- Standard InChI
- InChI=1S/C15H16N2O4S/c1-20-10-6-9(7-11(21-2)13(10)18)8-12-14(19)17-5-3-4-16-15(17)22-12/h6-8,18H,3-5H2,1-2H3
- Stored Murcko scaffold
- N1=C2SC(=Cc3ccccc3)[CH]N2CCC1
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
- 4
- 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
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.456
- 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 · 1918203