Molecule card · MolClass #16084
1920264
1920264: 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
- 16084
- InChIKey
- JUWAZXWFTPFCQR-UBKPWBPPSA-N
- Canonical SMILES
- O=C1Nc2ccc(cc2(N1))N=Cc3cc4OCOc4(cc3Br)
- Standard InChI
- InChI=1S/C15H8BrN3O3/c16-10-5-14-13(21-7-22-14)3-8(10)6-17-9-1-2-11-12(4-9)19-15(20)18-11/h1-6H,7H2/b17-6+
- Stored Murcko scaffold
- N(=Cc1ccc2OCOc2c1)c3ccc4=N[CH]N=c4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.146 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.697
- 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 · 1920264