Molecule card · MolClass #22105

3719

3719: 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: 22105
InChIKey: VRPWEWJHLIPHQM-VYIIXAMBSA-N
Canonical SMILES: CCC(C)CC(=O)N2CCCC2(C(=O)NCc1ccc(cc1)C(=N)N)
Standard InChI: InChI=1S/C19H28N4O2/c1-3-13(2)11-17(24)23-10-4-5-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t13?,16-/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
3718#22104
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.852; 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 · 3719