Molecule card · MolClass #20185

1711

1711: 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: 20185
InChIKey: HXAVEIDDHUAVRK-ZDUSSCGKSA-N
Canonical SMILES: NCc2ccc(cc2(CNC(=O)C1CCCN1(C(=O)CO)))Cl
Standard InChI: InChI=1S/C15H20ClN3O3/c16-12-4-3-10(7-17)11(6-12)8-18-15(22)13-2-1-5-19(13)14(21)9-20/h3-4,6,13,20H,1-2,5,7-9,17H2,(H,18,22)/t13-/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
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
3736#22122

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.791 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.05; 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 · 1711