Molecule card · MolClass #19632

1143

1143: 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: 19632
InChIKey: NCBOUORUDLNQFA-UHFFFAOYSA-N
Canonical SMILES: CCCN(CC1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H31ClN4O3/c1-2-8-25(14-15-6-3-4-7-15)19(26)16-11-17(21)13-18(12-16)27-9-5-10-28-24-20(22)23/h11-13,15H,2-10,14H2,1H3,(H4,22,23,24)
Stored Murcko scaffold: [N]([CH]c1ccccc1)CC2CCCC2

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.

No other molecules currently have this stored scaffold.

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.697; 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 · 1143