Molecule card · MolClass #15731
1988343
1988343: 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
- 15731
- InChIKey
- LNNXIEFPAAUGTH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC2NC(CC(=O)N2(O1))CSc3ccccc3(C(=O)O)
- Standard InChI
- InChI=1S/C15H12N2O4S/c1-9-6-13-16-10(7-14(18)17(13)21-9)8-22-12-5-3-2-4-11(12)15(19)20/h2-7H,8H2,1H3,(H,19,20)
- Stored Murcko scaffold
- N1=C2C=CON2[CH]C=C1CSc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.858
- 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 · 1988343