Molecule card · MolClass #21710

3300

3300: 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: 21710
InChIKey: LKXZNTIDADHWEU-BHIFYINESA-N
Canonical SMILES: NC(=N)NCCCC2NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)CCCCCCNC(=O)C2(=O))
Standard InChI: InChI=1S/C28H41N7O5/c29-28(30)32-16-8-12-20-24(37)26(39)31-15-7-2-1-6-14-23(36)33-21(18-19-10-4-3-5-11-19)27(40)35-17-9-13-22(35)25(38)34-20/h3-5,10-11,20-22H,1-2,6-9,12-18H2,(H,31,39)(H,33,36)(H,34,38)(H4,29,30,32)/t20-,21+,22-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3CCCC3[CH]NC[CH][CH]NCCCCCC[CH]N2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.578; 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 · 3300