Molecule card · MolClass #22289

3922

3922: 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: 22289
InChIKey: GTBJOPZBMTXXNS-HDADPHTOSA-N
Canonical SMILES: CCCC(NC(=O)C2C3CCCC3(CN2(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C(C)OC)C(C)(C)C)))C(=O)C(=O)NC4CC4
Standard InChI: InChI=1S/C33H49N7O7/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(3,4)5)39-29(43)24(18(2)47-6)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t18?,19?,21?,22?,24-,25-,27+/m0/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NC[CH]NC[CH]N2CC3CCCC3C2[CH]NC[CH][CH]NC4CC4

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.

2936#21355
2952#21371
4563#22903

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.786 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.873; 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 · 3922