Structure of molecule 20620

Molecule card · MolClass #20620

2156

2156: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
20620
InChIKey
OMVUFZZIZMFUEH-DEOSSOPVSA-N
Canonical SMILES
CN(CC(=O)NC(CCCCN)C(=O)C(=O)Nc1ccccc1)C(=O)c2ccccc2Sc3ccccc3(C#N)
Standard InChI
InChI=1S/C30H31N5O4S/c1-35(30(39)23-14-6-8-17-26(23)40-25-16-7-5-11-21(25)19-32)20-27(36)34-24(15-9-10-18-31)28(37)29(38)33-22-12-3-2-4-13-22/h2-8,11-14,16-17,24H,9-10,15,18,20,31H2,1H3,(H,33,38)(H,34,36)/t24-/m0/s1
Stored Murcko scaffold
[N]([CH]c1ccccc1Sc2ccccc2)C[CH]NC[CH][CH]Nc3ccccc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
170.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
557.665 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.452
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 · 2156