Table 4 Top 20 Murcko scaffold SMILES in QCDGE dataset, along with their corresponding images and quantities.
From: Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules
No. | Image | Murcko Scaffold Smiles | Number of Molecules | No. | Image | Murcko Scaffold Smiles | Number of Molecules |
|---|---|---|---|---|---|---|---|
1 |
| C1CC1 | 17600 | 11 |
| C1CCCC1 | 3675 |
2 |
| C1CN1 | 7855 | 12 |
| c1ccncc1 | 3655 |
3 |
| C1CCC1 | 6814 | 13 |
| c1c[nH]cn1 | 3541 |
4 |
| C1CO1 | 5610 | 14 |
| C1CCOC1 | 3455 |
5 |
| C1CCNC1 | 5085 | 15 |
| c1ccccc1 | 3402 |
6 |
| C1CNC1 | 4633 | 16 |
| c1ccoc1 | 3082 |
7 |
| c1cc[nH]c1 | 4596 | 17 |
| C1CCNCC1 | 2894 |
8 |
| C1=CCCC1 | 4117 | 18 |
| C1CCCCC1 | 2561 |
9 |
| C1COC1 | 4057 | 19 |
| C1=CCCCC1 | 2163 |
10 |
| c1cn[nH]c1 | 3885 | 20 |
| c1cnoc1 | 2068 |
