Structure of molecule 19815

Molecule card · MolClass #19815

1326

1326: 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
19815
InChIKey
HCCOVNMWPQQJTR-WJEHIRDRSA-N
Canonical SMILES
CCCCS(=O)(=O)NC2CCCN(CC(=O)NC1CCCC(C(=N)N)C1(O))C2(=O)
Standard InChI
InChI=1S/C18H33N5O5S/c1-2-3-10-29(27,28)22-14-8-5-9-23(18(14)26)11-15(24)21-13-7-4-6-12(16(13)25)17(19)20/h12-14,16,22,25H,2-11H2,1H3,(H3,19,20)(H,21,24)/t12?,13-,14-,16?/m0/s1
Stored Murcko scaffold
[CH](NC1CCCCC1)CN2[CH]CCCC2

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
174.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.552 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.719
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 · 1326