Molecule card · MolClass #17215
1937782
1937782: 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
- 17215
- InChIKey
- NOTXKABNVWNKCI-CAOOACKPSA-N
- Canonical SMILES
- COc2cc(cc(C=NC1CCC(C)CN1)c2(O))Br
- Standard InChI
- InChI=1S/C14H13BrN2O2/c1-9-3-4-13(16-7-9)17-8-10-5-11(15)6-12(19-2)14(10)18/h3-8,18H,1-2H3/b17-8+
- Stored Murcko scaffold
- n1ccccc1N=Cc2ccccc2
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.
- S 00827#80652
- Oc1c(Br)cc(Br)cc1C=Nc1ccccn1#150854
- [O-][N+](=O)c1cc(Br)c(O)c(C=Nc2ccc(C)cn2)c1#152283
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.169 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.336
- 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 · 1937782