Molecule card · MolClass #16352
1971137
1971137: 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
- 16352
- InChIKey
- WCLZZZKFGKQJRT-DHDCSXOGSA-N
- Canonical SMILES
- COc1ccc(cc1C3=NC(=CNc2ccc(C)cc2Br)C(=O)O3)Cl
- Standard InChI
- InChI=1S/C18H14BrClN2O3/c1-10-3-5-14(13(19)7-10)21-9-15-18(23)25-17(22-15)12-8-11(20)4-6-16(12)24-2/h3-9,21H,1-2H3/b15-9-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=CNc3ccccc3
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.
- 2113-0058#24375
- K091-1157#25037
- 2113-0122#25047
- Ic1ccccc1NC=c1nc(oc1=O)c1ccccc1#152408
- Cc1cc(C)c(NC=c2nc(oc2=O)c2ccccc2)c(C)c1#152472
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.028
- 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 · 1971137