Molecule card · MolClass #22116

3730

3730: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22116
InChIKey: KGKYOWAETYGPNC-SFHVURJKSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)CC2CCCCC2)
Standard InChI: InChI=1S/C21H30N4O2/c22-20(23)17-10-8-16(9-11-17)14-24-21(27)18-7-4-12-25(18)19(26)13-15-5-2-1-3-6-15/h8-11,15,18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)CCC2

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.

323#18837
325#18839
823#19330
963#19452
1011#19500
2535#20972
2598#21030
2935#21354
3414#21815
3431#21832
3729#22115
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.65; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3730