Molecule card · MolClass #21774

3369

3369: 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: 21774
InChIKey: INVCSRWXKYPODB-VAMGGRTRSA-N
Canonical SMILES: COC(=O)C(NC(=O)C2CCCC2(C(=O)NCc1ccc(cc1)C(=N)N))c3ccccc3
Standard InChI: InChI=1S/C24H28N4O4/c1-32-24(31)20(16-6-3-2-4-7-16)28-23(30)19-9-5-8-18(19)22(29)27-14-15-10-12-17(13-11-15)21(25)26/h2-4,6-7,10-13,18-20H,5,8-9,14H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t18-,19-,20-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2CCCC2[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.

439#18952
440#18953
454#18967

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: 134.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.283; 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 · 3369