Structure of molecule 18856

Molecule card · MolClass #18856

343

343: 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
18856
InChIKey
HMEXSDPPTLXVOF-GMUXRREVSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)O
Standard InChI
InChI=1S/C33H47N5O8/c1-5-20(4)28(38-30(42)24(13-9-10-16-34)35-29(41)23-18-22(39)14-15-26(23)40)32(44)36-25(17-21-11-7-6-8-12-21)31(43)37-27(19(2)3)33(45)46/h6-8,11-12,14-15,18-20,24-25,27-28,39-40H,5,9-10,13,16-17,34H2,1-4H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)(H,45,46)/t20?,24-,25-,27-,28-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC[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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
220.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
641.756 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.508
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 · 343