Molecule card · MolClass #20356

1882

1882: 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: 20356
InChIKey: KAPKZRFHRNMZAJ-LJQANCHMSA-N
Canonical SMILES: CCC(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C24H29N5O4/c1-2-19(27-14-20(30)31)22(32)29-24(11-17-5-3-4-6-18(17)12-24)23(33)28-13-15-7-9-16(10-8-15)21(25)26/h3-10,19,27H,2,11-14H2,1H3,(H3,25,26)(H,28,33)(H,29,32)(H,30,31)/t19-/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
1894#20365
1895#20366
3032#21451
3064#21483
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.908; 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 · 1882