Molecule card · MolClass #21340

2921

2921: 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: 21340
InChIKey: FMUJSNADNLVZIJ-YHARCJFQSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCCCCCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C25H28N4O/c26-24(27)19-11-7-17(8-12-19)15-21-5-3-1-2-4-6-22(23(21)30)16-18-9-13-20(14-10-18)25(28)29/h7-16H,1-6H2,(H3,26,27)(H3,28,29)/b21-15+,22-16+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCCCCC2

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.

1394#19883
2927#21346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.428; 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 · 2921