Molecule card · MolClass #22097

3711

3711: 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: 22097
InChIKey: XIXYXWPWPSJXPB-LSDHHAIUSA-N
Canonical SMILES: CC(C)C(N)C(=O)N2CCCC2(C(=O)NCc1cccc(c1)Cl)
Standard InChI: InChI=1S/C17H24ClN3O2/c1-11(2)15(19)17(23)21-8-4-7-14(21)16(22)20-10-12-5-3-6-13(18)9-12/h3,5-6,9,11,14-15H,4,7-8,10,19H2,1-2H3,(H,20,22)/t14-,15+/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
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
3736#22122

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.042; 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 · 3711