Molecule card · MolClass #15121
1920274
1920274: 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
- 15121
- InChIKey
- LNJZGGKHUXIZTH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn1cnnc1)c2ccc(o2)Br
- Standard InChI
- InChI=1S/C7H5BrN4O2/c8-6-2-1-5(14-6)7(13)11-12-3-9-10-4-12/h1-4H,(H,11,13)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]c2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.044 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.099
- 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 · 1920274