Molecule card · MolClass #18495
2062037
2062037: 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
- 18495
- InChIKey
- OTGNTNJDQUBUQL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(C)c(Nc1ccc(cc1)Br)c2Br
- Standard InChI
- InChI=1S/C11H11Br2N3/c1-7-10(13)11(16(2)15-7)14-9-5-3-8(12)4-6-9/h3-6,14H,1-2H3
- Stored Murcko scaffold
- n1ccc([nH]1)Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 29.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.033 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.288
- 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 · 2062037