Molecule card · MolClass #21070

2640

2640: 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: 21070
InChIKey: CBRWXZBHBLDJCP-YADHBBJMSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCc2ccc(N)cc2)
Standard InChI: InChI=1S/C26H34N4O4/c1-26(2,3)34-25(33)29-21(16-18-8-5-4-6-9-18)24(32)30-15-7-10-22(30)23(31)28-17-19-11-13-20(27)14-12-19/h4-6,8-9,11-14,21-22H,7,10,15-17,27H2,1-3H3,(H,28,31)(H,29,33)/t21-,22+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1043#19532
1379#19868
2107#20574
2419#20867
2546#20980
2563#20996
3708#22094
3709#22095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.14; 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 · 2640