Molecule card · MolClass #20822

2374

2374: 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: 20822
InChIKey: UHKBIDYPVMVONS-WMPKNSHKSA-N
Canonical SMILES: NCCCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCCCCCN
Standard InChI: InChI=1S/C30H56N8O6/c31-13-3-1-5-15-33-27(39)35-17-21-37(22-18-35)29(41)43-25-9-7-11-26(12-8-10-25)44-30(42)38-23-19-36(20-24-38)28(40)34-16-6-2-4-14-32/h25-26H,1-24,31-32H2,(H,33,39)(H,34,40)/t25-,26+
Stored Murcko scaffold: [N]1CCN([CH]OC2CCCC(O[CH]N3CC[N]CC3)CCC2)CC1

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.

2375#20823
3843#22216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.588; 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 · 2374