Molecule card · MolClass #23034

4701

4701: 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: 23034
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)CN4CCCCC4
Standard InChI: InChI=1S/C25H24Cl2N4O2/c26-19-8-10-22(21(14-19)25(33)30-23-11-9-20(27)15-28-23)29-24(32)18-6-4-17(5-7-18)16-31-12-2-1-3-13-31/h4-11,14-15H,1-3,12-13,16H2,(H,29,32)(H,28,30,33)
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
2965#21384
2970#21389
4554#22894
4697#23030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.728; 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 · 4701