Molecule card · MolClass #21165

2737

2737: 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: 21165
InChIKey: IXWBIKWOTKPVPK-UHFFFAOYSA-N
Canonical SMILES: CCC3=C(N=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(cc2)C(=N)N))Cl
Standard InChI: InChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccccc3

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.

1217#19706
3311#21720
4223#22575
4443#22788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.367; 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 · 2737