Molecule card · MolClass #22184

3811

3811: 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: 22184
InChIKey: QSDWNTLRSZADID-YUGVOMFCSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2[N+](=O)[O-])NCC(C)=Cc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C24H30N6O3/c1-16(12-18-4-3-5-19(13-18)24(26)27)15-28-20-6-7-23(22(14-20)30(31)32)33-21-8-10-29(11-9-21)17(2)25/h3-7,12-14,21,25,28H,8-11,15H2,1-2H3,(H3,26,27)/b16-12+,25-17?
Stored Murcko scaffold: O(c1ccc(cc1)NCC=Cc2ccccc2)C3CCNCC3

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.

130#18646
137#18653
142#18658
154#18670
169#18685
176#18692
3336#21742
3806#22179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.642; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3811