Molecule card · MolClass #19117

607

607: 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: 19117
InChIKey: PRGUFBXCVABQKF-KRPZRDOVSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)C3CCC2CCCC(Cc1ccccc1)C(=O)N23)C4(O)
Standard InChI: InChI=1S/C23H33N5O3/c24-23(25)27-13-5-10-18(22(27)31)26-20(29)19-12-11-17-9-4-8-16(21(30)28(17)19)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,22,31H,4-5,8-14H2,(H3,24,25)(H,26,29)/t16?,17-,18-,19-,22?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3C([CH]NC4CNCCC4)CCC3CCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.258; 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 · 607