Molecule card · MolClass #18109
1970978
1970978: 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
- 18109
- InChIKey
- SUUBFIUSQOYMDU-YVLHZVERSA-N
- Canonical SMILES
- CCOc3cc(C=C1N=C(OC1(=O))c2cccc(C)c2)cc(c3(OC(C)=O))Br
- Standard InChI
- InChI=1S/C21H18BrNO5/c1-4-26-18-11-14(9-16(22)19(18)27-13(3)24)10-17-21(25)28-20(23-17)15-7-5-6-12(2)8-15/h5-11H,4H2,1-3H3/b17-10-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.894
- 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 · 1970978