Molecule card · MolClass #19149

639

639: 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: 19149
InChIKey: LCSLCHZLVKSPQP-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)C3CCCN3(C(=O)c1ccc(cc1)NC(=O)COc2cccc(c2)C(=N)N)
Standard InChI: InChI=1S/C25H30N4O5/c1-25(2,3)34-24(32)20-8-5-13-29(20)23(31)16-9-11-18(12-10-16)28-21(30)15-33-19-7-4-6-17(14-19)22(26)27/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H3,26,27)(H,28,30)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCCC3

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.

623#19133
645#19155
652#19162

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.444; 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 · 639