Molecule card · MolClass #22106

3720

3720: 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: 22106
InChIKey: DAWLMNIGMMWMQH-KRWDZBQOSA-N
Canonical SMILES: O=C(CC1CCCC1)N3CCCC3(C(=O)NCc2cccc(c2)Cl)
Standard InChI: InChI=1S/C19H25ClN2O2/c20-16-8-3-7-15(11-16)13-21-19(24)17-9-4-10-22(17)18(23)12-14-5-1-2-6-14/h3,7-8,11,14,17H,1-2,4-6,9-10,12-13H2,(H,21,24)/t17-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCC3)CCC2

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.

3721#22107
3725#22111

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.093; 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 · 3720