Structure of molecule 19566

Molecule card · MolClass #19566

1077

1077: 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
19566
InChIKey
VLBFOPQHCSDUFT-UHFFFAOYSA-N
Canonical SMILES
CCCN(CC1CCC1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI
InChI=1S/C20H32N4O3/c1-3-8-24(14-16-6-4-7-16)19(25)17-11-15(2)12-18(13-17)26-9-5-10-27-23-20(21)22/h11-13,16H,3-10,14H2,1-2H3,(H4,21,22,23)
Stored Murcko scaffold
[N]([CH]c1ccccc1)CC2CCC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
103.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.943
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 · 1077