Molecule card · MolClass #22091

3705

3705: 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: 22091
InChIKey: YLSXEKBTOGWIDM-MFKMUULPSA-N
Canonical SMILES: CC(N)C(=O)N2CCCC2(C(=O)NCc1ccc(cc1)C(=N)N)
Standard InChI: InChI=1S/C16H23N5O2/c1-10(17)16(23)21-8-2-3-13(21)15(22)20-9-11-4-6-12(7-5-11)14(18)19/h4-7,10,13H,2-3,8-9,17H2,1H3,(H3,18,19)(H,20,22)/t10-,13+/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
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

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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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.375; 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 · 3705