Molecule card · MolClass #17090
1933918
1933918: 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
- 17090
- InChIKey
- ALEALBXSODEZNS-ODCIPOBUSA-N
- Canonical SMILES
- Oc3c(C=Nc1ccc(c2CCCNc12)Cl)cc(cc3Br)Br
- Standard InChI
- InChI=1S/C16H9Br2ClN2O/c17-10-6-9(16(22)12(18)7-10)8-21-14-4-3-13(19)11-2-1-5-20-15(11)14/h1-8,22H/b21-8+
- Stored Murcko scaffold
- n1cccc2cccc(N=Cc3ccccc3)c12
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
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.67
- 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 · 1933918