Structure of molecule 18943

Molecule card · MolClass #18943

430

430: 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
18943
InChIKey
IMASMZOZYZWXIC-FCJGJSQESA-N
Canonical SMILES
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)c2cc(O)ccc2(O))C(=O)NC(CC)C(=O)O
Standard InChI
InChI=1S/C32H45N5O9/c1-4-18(3)27(31(44)34-23(5-2)32(45)46)37-30(43)25(16-19-9-11-20(38)12-10-19)36-29(42)24(8-6-7-15-33)35-28(41)22-17-21(39)13-14-26(22)40/h9-14,17-18,23-25,27,38-40H,4-8,15-16,33H2,1-3H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,45,46)/t18?,23?,24-,25-,27-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC[CH]NCCc2ccccc2

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
9
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
240.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
643.729 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.805
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 430