Molecule card · MolClass #20698

2246

2246: 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: 20698
InChIKey: CBEXERXCNKPYLG-OGBQDBMZSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N2CCCC2(C(=O)NCC1CCC(N)CC1))C(C3CCCCC3)C4CCCCC4
Standard InChI: InChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1[CH]NCC2CCCCC2)CC(C3CCCCC3)C4CCCCC4

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.

2206#20665
2229#20684
3647#22039
4793#23121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.06; 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 · 2246