Molecule card · MolClass #20825

2377

2377: 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: 20825
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Canonical SMILES: OC(=O)C4C(CCC1CCCNC1)C(=O)N4(C(=O)N2CCN(CC2)C(=O)CCCCCc3ccccc3)
Standard InChI: InChI=1S/C28H40N4O5/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36)/t22?,23-,25+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCCCC[CH]N2CCN([CH]N3[CH]C(C3)CCC4CNCCC4)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.384; 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 · 2377