Structure of molecule 18909

Molecule card · MolClass #18909

396

396: 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
18909
InChIKey
IGXYLFDCIDBGKM-AKKKUFPSSA-N
Canonical SMILES
CCC(C)C(NC(=O)C3CCCN3(C(=O)C(Cc1ccc(O)cc1)NC(=O)c2cc(O)ccc2(O)))C(=O)NC(CC)C(=O)O
Standard InChI
InChI=1S/C31H40N4O9/c1-4-17(3)26(29(41)32-22(5-2)31(43)44)34-28(40)24-7-6-14-35(24)30(42)23(15-18-8-10-19(36)11-9-18)33-27(39)21-16-20(37)12-13-25(21)38/h8-13,16-17,22-24,26,36-38H,4-7,14-15H2,1-3H3,(H,32,41)(H,33,39)(H,34,40)(H,43,44)/t17?,22?,23-,24-,26-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC([CH]N2CCCC2)Cc3ccccc3

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
205.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
612.672 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.155
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 · 396