Molecule card · MolClass #21783

3380

3380: 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: 21783
InChIKey: RXGKSJAFUYCXPK-HXUWFJFHSA-N
Canonical SMILES: NCCCCCNOC(=O)CN(C1CCCC1)C(=O)C(CC2CCCCC2)NCC(=O)O
Standard InChI: InChI=1S/C23H42N4O5/c24-13-7-2-8-14-26-32-22(30)17-27(19-11-5-6-12-19)23(31)20(25-16-21(28)29)15-18-9-3-1-4-10-18/h18-20,25-26H,1-17,24H2,(H,28,29)/t20-/m1/s1
Stored Murcko scaffold: [N]([CH]CCC1CCCCC1)C2CCCC2

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.

1121#19610
2643#21073
2818#21246
4664#22998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.936; 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 · 3380