Molecule card · MolClass #22113

3727

3727: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22113
InChIKey: MCQKPAYVEDEISY-LSDHHAIUSA-N
Canonical SMILES: CC(C)C(N)C(=O)N2CCCC2(C(=O)NCc1ccc(cc1)C(=N)N)
Standard InChI: InChI=1S/C18H27N5O2/c1-11(2)15(19)18(25)23-9-3-4-14(23)17(24)22-10-12-5-7-13(8-6-12)16(20)21/h5-8,11,14-15H,3-4,9-10,19H2,1-2H3,(H3,20,21)(H,22,24)/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
3711#22097
3714#22100
3715#22101
3716#22102
3717#22103
3718#22104
3719#22105
3722#22108
3723#22109
3724#22110
3726#22112
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.03; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3727