Molecule card · MolClass #20778

2329

2329: 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: 20778
InChIKey: GRCGTSQMJBJUHW-OPAMFIHVSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3ccncc3
Standard InChI: InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.784; 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 · 2329