Structure of molecule 19114

Molecule card · MolClass #19114

604

604: 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
19114
InChIKey
PYRVRNKIHXXKAV-SQNIBIBYSA-N
Canonical SMILES
CCN1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCc2ccccc2
Standard InChI
InChI=1S/C21H32ClN5O3/c1-2-27-13-16(30-14-15-7-4-3-5-8-15)11-18(27)20(29)26-17(19(28)12-22)9-6-10-25-21(23)24/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,26,29)(H4,23,24,25)/t16-,17+,18+/m1/s1
Stored Murcko scaffold
O(Cc1ccccc1)C2CNCC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
123.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.964 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.115
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 · 604