Molecule card · MolClass #20438

1967

1967: 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: 20438
InChIKey: IBFGWMAGFFTUJG-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C5=C(N=C(NC2CCC2)C(=O)N5(CC(=O)NCc3ccc4C(N)=NNC(=O)c4(c3)))Cl
Standard InChI: InChI=1S/C25H25ClN8O3/c26-21-20(14-3-1-4-15(27)10-14)34(25(37)23(31-21)30-16-5-2-6-16)12-19(35)29-11-13-7-8-17-18(9-13)24(36)33-32-22(17)28/h1,3-4,7-10,16H,2,5-6,11-12,27H2,(H2,28,32)(H,29,35)(H,30,31)(H,33,36)
Stored Murcko scaffold: N1=Cc2ccc(cc2[CH]N1)CN[CH]CN3[CH]C(=NC=C3c4ccccc4)NC5CCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.972 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.895; 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 · 1967