Molecule card · MolClass #23290

4970

4970: 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: 23290
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(c(c1)NC(=O)CN4CCCCC(NC(=O)c2ccc(cc2)c3ccccc3)C4(=O))Cl
Standard InChI: InChI=1S/C28H29ClN4O3/c29-23-14-9-19(17-30)16-25(23)31-26(34)18-33-15-5-4-8-24(28(33)36)32-27(35)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-3,6-7,9-14,16,24H,4-5,8,15,17-18,30H2,(H,31,34)(H,32,35)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN2[CH]C(N[CH]c3ccc(cc3)-c4ccccc4)CCCC2

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.

916#19410
2482#20923

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: 104.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.009 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.559; 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 · 4970