Molecule card · MolClass #19786

1297

1297: 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: 19786
InChIKey: ZCPXZBSZFSAVGC-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC3=CC=C(c1cc(N)cc(c1)C(=O)O)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C25H28N6O4/c1-14(2)30-20-7-8-21(17-9-18(25(34)35)11-19(26)10-17)31(24(20)33)13-22(32)29-12-15-3-5-16(6-4-15)23(27)28/h3-11,14,30H,12-13,26H2,1-2H3,(H3,27,28)(H,29,32)(H,34,35)
Stored Murcko scaffold: c1ccc(cc1)C2=CC=C[CH]N2C[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.

1344#19833

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.555; 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 · 1297