Molecule card · MolClass #19223

713

713: 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: 19223
InChIKey: OICBYOHUVIOGKR-BZELLKQSSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2CCC(N)(Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C19H28N6O3/c20-18(21)25-9-4-7-14(16(25)27)23-15(26)12-24-10-8-19(22,17(24)28)11-13-5-2-1-3-6-13/h1-3,5-6,14,16,27H,4,7-12,22H2,(H3,20,21)(H,23,26)/t14-,16?,19+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N(C[CH]NC3CNCCC3)CC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.311; 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 · 713