Structure of molecule 19466

Molecule card · MolClass #19466

977

977: 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
19466
InChIKey
ADLPRLDREQTPOB-FCEKVYKBSA-N
Canonical SMILES
CCCC(CCC)C(=O)NN(CC(=O)OCC)C(=O)C2CCCCC2(C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1)
Standard InChI
InChI=1S/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/t26-,27-,28+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CCN[CH][CH]CN[CH]C2CCCCC2

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
26
CDK 2.12 · 2026-08-19
Topological polar surface area
215.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
685.855 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.433
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 · 977