Molecule card · MolClass #19802

1313

1313: 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: 19802
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CCCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C26H40N6O5/c1-26(2,3)37-25(36)31-20(16-18-10-5-4-6-11-18)23(35)32-15-8-7-13-21(32)22(34)30-19(17-33)12-9-14-29-24(27)28/h4-6,10-11,17,19-21H,7-9,12-16H2,1-3H3,(H,30,34)(H,31,36)(H4,27,28,29)/t19-,20-,21-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCCC2

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.

2912#21331
3904#22271

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.166; 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 · 1313