Molecule card · MolClass #17051
1911127
1911127: 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
- 17051
- InChIKey
- ZQIXZHFHERZVTI-BOPFTXTBSA-N
- Canonical SMILES
- O=C4Nc1ccccc1C4(=Cc2ccn(c2)c3ccc(cc3)Br)
- Standard InChI
- InChI=1S/C19H13BrN2O/c20-14-5-7-15(8-6-14)22-10-9-13(12-22)11-17-16-3-1-2-4-18(16)21-19(17)23/h1-12H,(H,21,23)/b17-11-
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(C=C3[CH]Nc4ccccc34)c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 1911127