Molecule card · MolClass #20351

1877

1877: 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: 20351
InChIKey: ITWYDLRLERCMPL-NRFANRHFSA-N
Canonical SMILES: CC(C)(C)C(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C26H33N5O4/c1-25(2,3)21(29-15-20(32)33)23(34)31-26(12-18-6-4-5-7-19(18)13-26)24(35)30-14-16-8-10-17(11-9-16)22(27)28/h4-11,21,29H,12-15H2,1-3H3,(H3,27,28)(H,30,35)(H,31,34)(H,32,33)/t21-/m0/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.

1882#20356
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: 479.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.216; 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 · 1877