Molecule card · MolClass #15531
3032311
3032311: 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
- 15531
- InChIKey
- LVLALYCMKATKLN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc4c1ccccc1N(CC(=O)c2ccc(cc2)Br)C(=O)n4(n3)
- Standard InChI
- InChI=1S/C18H13BrN4O2/c1-11-20-17-14-4-2-3-5-15(14)22(18(25)23(17)21-11)10-16(24)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1cnn2[CH]N(c3ccccc3-c12)C[CH]c4ccccc4
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.
- 7968013#38113
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.632
- 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 · 3032311