Molecule card · MolClass #22104

3718

3718: 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: 22104
InChIKey: PIGIEYXIEOGJDI-HNNXBMFYSA-N
Canonical SMILES: CC(C)(C)CC(=O)N2CCCC2(C(=O)NCc1cccc(c1)Cl)
Standard InChI: InChI=1S/C18H25ClN2O2/c1-18(2,3)11-16(22)21-9-5-8-15(21)17(23)20-12-13-6-4-7-14(19)10-13/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,23)/t15-/m0/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
3719#22105
3722#22108
3723#22109
3724#22110
3726#22112
3727#22113
3728#22114
3732#22118
3735#22121
3736#22122

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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: 336.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.901; 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 · 3718