Molecule card · MolClass #21686

3273

3273: 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: 21686
InChIKey: DUTMSPYSKLRLIM-XUZZJYLKSA-N
Canonical SMILES: Nc1ccc(cn1)CNC(=O)C4CCCN4(C(=O)C(N)C(C2CCCCC2)C3CCCCC3)
Standard InChI: InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC(C3CCCCC3)C4CCCCC4)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.

1092#19581
1132#19621
4858#23183

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 114.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.967; 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 · 3273