Table 5 Make Murcko scaffolds generic, where all atom types are transformed into carbon (C) and all bonds are considered as single bonds.
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 |
| C1CCCC1 | 53327 | 11 |
| CC1CCC1 | 4960 |
2 |
| C1CCCCC1 | 33802 | 12 |
| C1CCCCCC1 | 4902 |
3 |
| C1CC1 | 31767 | 13 |
| C1CCC2CC2C1 | 4001 |
4 |
| CC1CCCC1 | 17570 | 14 |
| C1CC2CC1C2 | 3524 |
5 |
| C1CCC1 | 16435 | 15 |
| C1CC2CCC2C1 | 3455 |
6 |
| CC1CCCCC1 | 12189 | 16 |
| [CH]1CCCCC1 | 2933 |
7 |
| C1CC2CC2C1 | 8816 | 17 |
| CC1CCCCCC1 | 2851 |
8 |
| C1CC2CC12 | 5886 | 18 |
| C1CC2CCC1C2 | 2778 |
9 |
| C1CC2CCCC2C1 | 5139 | 19 |
| [CH]1[CH]CCC1 | 2642 |
10 |
| C1CCC2CCCC2C1 | 5110 | 20 |
| C1CCC(C2CC2)C1 | 2413 |
