Molecule card · MolClass #18251
1911079
1911079: 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
- 18251
- InChIKey
- GINACDMVWCFQKF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(c1ccccc1s2)n4cccc4(C(=O)C(=O)NC3CC3)
- Standard InChI
- InChI=1S/C19H16N2O4S/c1-25-19(24)17-15(12-5-2-3-7-14(12)26-17)21-10-4-6-13(21)16(22)18(23)20-11-8-9-11/h2-7,10-11H,8-9H2,1H3,(H,20,23)
- Stored Murcko scaffold
- s1cc(c2ccccc12)-n3cccc3[CH][CH]NC4CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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 · 1911079