Molecule card · MolClass #14904
3025875
3025875: 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
- 14904
- InChIKey
- GVTQKHIUISZRFU-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(n1)C3Nc2ccccc2C(=O)N3(N))Br
- Standard InChI
- InChI=1S/C13H12BrN5O/c1-2-18-7-9(14)11(17-18)12-16-10-6-4-3-5-8(10)13(20)19(12)15/h3-7H,2,15H2,1H3
- Stored Murcko scaffold
- n1[nH]ccc1C2=Nc3ccccc3[CH]N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.33
- 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 · 3025875