Molecule card · MolClass #15139
2061170
2061170: 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
- 15139
- InChIKey
- COAPGBRAOLPIRJ-UBKPWBPPSA-N
- Canonical SMILES
- Oc3ccc1cc(ccc1c3(C=Nn2cnnc2))Br
- Standard InChI
- InChI=1S/C13H9BrN4O/c14-10-2-3-11-9(5-10)1-4-13(19)12(11)6-17-18-7-15-16-8-18/h1-8,19H/b17-6+
- Stored Murcko scaffold
- n1ncn(N=Cc2cccc3ccccc23)c1
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.
- 47198172#32381
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
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 2061170