Molecule card · MolClass #22100

3714

3714: 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: 22100
InChIKey: CMRJLFIBQUMNPF-LBPRGKRZSA-N
Canonical SMILES: NCC(=O)N2CCCC2(C(=O)NCc1cccc(c1)Cl)
Standard InChI: InChI=1S/C14H18ClN3O2/c15-11-4-1-3-10(7-11)9-17-14(20)12-5-2-6-18(12)13(19)8-16/h1,3-4,7,12H,2,5-6,8-9,16H2,(H,17,20)/t12-/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
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.765 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.861; 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 · 3714