Molecule card · MolClass #22123

3737

3737: 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: 22123
InChIKey: MWRRXDQZNZRLDF-CVEARBPZSA-N
Canonical SMILES: CC(C)(C)CC(N)C(=O)N2CCCC2(C(=O)NCc1ccc(cc1)C(=N)N)
Standard InChI: InChI=1S/C20H31N5O2/c1-20(2,3)11-15(21)19(27)25-10-4-5-16(25)18(26)24-12-13-6-8-14(9-7-13)17(22)23/h6-9,15-16H,4-5,10-12,21H2,1-3H3,(H3,22,23)(H,24,26)/t15-,16+/m1/s1
Stored Murcko scaffold: [N]1CCCC1[CH]NCc2ccccc2

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.

1706#20180
1711#20185
2929#21348
3705#22091
3710#22096
3711#22097
3714#22100
3715#22101
3716#22102
3717#22103
3718#22104
3719#22105
3722#22108
3723#22109
3724#22110
3726#22112
3727#22113
3728#22114
3732#22118
3735#22121

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.416; 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 · 3737