Molecule card · MolClass #20180

1706

1706: 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: 20180
InChIKey: PNAHCXCCVILOIN-HOTGVXAUSA-N
Canonical SMILES: CC(C)(C)C(O)C(=O)N2CCCC2(C(=O)NCc1cc(ccc1(CN))Cl)
Standard InChI: InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,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.

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
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.626; 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 · 1706