Molecule card · MolClass #15990
1948855
1948855: 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
- 15990
- InChIKey
- FDWPLMCCSIWNLM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)c2ccc(cc2)Br)n3cccn3
- Standard InChI
- InChI=1S/C14H11BrN4/c1-10-9-13(19-8-2-7-16-19)18-14(17-10)11-3-5-12(15)6-4-11/h2-9H,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)-n3nccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.995
- 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 · 1948855