Molecule card · MolClass #19572

1083

1083: 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: 19572
InChIKey: NCLVITMPBHXTDG-CABCVRRESA-N
Canonical SMILES: NC(=N)NC(=O)CCNC(=O)C2CCCN2(C(=O)C(CC1CCCCC1)NCC(=O)O)
Standard InChI: InChI=1S/C20H34N6O5/c21-20(22)25-16(27)8-9-23-18(30)15-7-4-10-26(15)19(31)14(24-12-17(28)29)11-13-5-2-1-3-6-13/h13-15,24H,1-12H2,(H,23,30)(H,28,29)(H4,21,22,25,27)/t14-,15+/m1/s1
Stored Murcko scaffold: [CH](N1CCCC1)CCC2CCCCC2

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.

1244#19733
1302#19791
2267#20719
4244#22596
4527#22869
4853#23178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.492; 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 · 1083