Molecule card · MolClass #19219

709

709: 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: 19219
InChIKey: LCHMMJLUMQIARI-IJHRGXPZSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)OCCC2CCCCN2C(=O)C(CC(=O)O)NC3CCCCC3
Standard InChI: InChI=1S/C23H41N5O4/c24-23(25)27-13-9-19(10-14-27)32-15-11-18-8-4-5-12-28(18)22(31)20(16-21(29)30)26-17-6-2-1-3-7-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNC2CCCCC2)CCCC1)C3CCNCC3

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.

679#19189
704#19214
2407#20855

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.94; 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 · 709