Molecule card · MolClass #21384

2965

2965: 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: 21384
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Canonical SMILES: NC1CCN(CC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C25H25Cl2N5O2/c26-18-5-7-22(21(13-18)25(34)31-23-8-6-19(27)14-29-23)30-24(33)17-3-1-16(2-4-17)15-32-11-9-20(28)10-12-32/h1-8,13-14,20H,9-12,15,28H2,(H,30,33)(H,29,31,34)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCCCC4

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.

1608#20082
2970#21389
4554#22894
4697#23030
4701#23034

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.631; 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 · 2965