Structure of molecule 18673

Molecule card · MolClass #18673

157

157: 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
18673
InChIKey
XZUDLMLPCQEKES-UHFFFAOYSA-N
Canonical SMILES
CC(=N)N1CCC(CC1)Oc2ccc(cc2[N+](=O)[O-])NCc3cccc(c3)c4cccc(c4)C(=N)N
Standard InChI
InChI=1S/C27H30N6O3/c1-18(28)32-12-10-24(11-13-32)36-26-9-8-23(16-25(26)33(34)35)31-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(29)30/h2-9,14-16,24,28,31H,10-13,17H2,1H3,(H3,29,30)
Stored Murcko scaffold
O(c1ccc(cc1)NCc2cccc(c2)-c3ccccc3)C4CCNCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
141.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
486.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.129
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 · 157