Molecule card · MolClass #17864
1949087
1949087: 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
- 17864
- InChIKey
- BKNPAPNMZRPPNT-WQLSENKSSA-N
- Canonical SMILES
- N=C3NC(=O)C(=Cc1ccc(cc1)OC(=O)c2ccco2)S3
- Standard InChI
- InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)8-9-3-5-10(6-4-9)21-14(19)11-2-1-7-20-11/h1-8H,(H2,16,17,18)/b12-8-
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccc(cc2)C=C3S[CH]N[CH]3
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.
- 24817296#49224
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.67
- 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 · 1949087