Molecule card · MolClass #17923
1943295
1943295: 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
- 17923
- InChIKey
- RRBYYBWDUNSVAW-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccc(cc1C34(NN=C(c2ccccc2)S3))Br
- Standard InChI
- InChI=1S/C15H10BrN3OS/c16-10-6-7-12-11(8-10)15(14(20)17-12)19-18-13(21-15)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)
- Stored Murcko scaffold
- N=1NC2(SC1c3ccccc3)[CH]Nc4ccccc42
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.401
- 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 · 1943295