Molecule card · MolClass #19296

787

787: 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: 19296
InChIKey: ZJZBBFMRHRUCQD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4cccc(COC(=O)c3cc1ccccc1n3(Cc2cccc(c2)C(=N)N))c4
Standard InChI: InChI=1S/C25H23N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
Stored Murcko scaffold: O([CH]c1cc2ccccc2n1Cc3ccccc3)Cc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.068; 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 · 787