Molecule card · MolClass #20942

2501

2501: 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: 20942
InChIKey: PBMZSYYXSHEKKY-JLMCIHFGSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H42N6O5/c1-24(2,3)35-23(34)29-19(16-9-5-4-6-10-16)21(33)30-14-8-12-18(30)20(32)28-17(15-31)11-7-13-27-22(25)26/h15-19H,4-14H2,1-3H3,(H,28,32)(H,29,34)(H4,25,26,27)/t17?,18-,19+/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)CC2CCCCC2

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.

2550#20983

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.385; 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 · 2501