Molecule card · MolClass #20857

2409

2409: 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: 20857
InChIKey: BHFCHAZVFUWCHC-UHFFFAOYSA-N
Canonical SMILES: CC4=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O)N5C(=O)C(Cc2ccccc2)(Cc3ccccc3)C(=O)N5(C4)
Standard InChI: InChI=1S/C39H44N6O6/c1-26-22-32(35(48)43-31(14-8-9-20-40)33(46)36(49)42-21-19-27-15-17-30(18-16-27)34(41)47)45-38(51)39(37(50)44(45)25-26,23-28-10-4-2-5-11-28)24-29-12-6-3-7-13-29/h2-7,10-13,15-18,22,31-32H,8-9,14,19-21,23-25,40H2,1H3,(H2,41,47)(H,42,49)(H,43,48)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2C=CCN3[CH]C([CH]N32)(Cc4ccccc4)Cc5ccccc5

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 185 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 692.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.731; 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 · 2409