Molecule card · MolClass #21483

3064

3064: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21483
InChIKey: KCOKYDPGATVVMB-OAQYLSRUSA-N
Canonical SMILES: CC(C)CC(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C26H33N5O4/c1-16(2)11-21(29-15-22(32)33)24(34)31-26(12-19-5-3-4-6-20(19)13-26)25(35)30-14-17-7-9-18(10-8-17)23(27)28/h3-10,16,21,29H,11-15H2,1-2H3,(H3,27,28)(H,30,35)(H,31,34)(H,32,33)/t21-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1894#20365
1895#20366
3032#21451
3289#21701
4580#22920
4727#23059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.169; 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.

Thrombin Molecule Binding
Dataset #14 · 3064