Structure of molecule 18940

Molecule card · MolClass #18940

427

427: 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
18940
InChIKey
PFGVNLZDWRZPJW-OPAMFIHVSA-N
Canonical SMILES
COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
Standard InChI
InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CCCN[CH]c2ccc(cc2)-c3cc[nH+]cc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
132.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.349
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 · 427