Molecule card · MolClass #17010
1477575
1477575: 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
- 17010
- InChIKey
- ISOZOCYRLMHBJM-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccc(cc1)C3CC(=O)Nc4c2ccccc2c(cc34)Br
- Standard InChI
- InChI=1S/C20H16BrNOS/c1-24-13-8-6-12(7-9-13)16-11-19(23)22-20-15-5-3-2-4-14(15)18(21)10-17(16)20/h2-10,16H,11H2,1H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccc4ccccc4c3N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.409
- 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 · 1477575