Molecule card · MolClass #22739

4391

4391: 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: 22739
InChIKey: MYRCNSKDECPKDK-ZZHFZYNASA-N
Canonical SMILES: NCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1cc[n+]([O-])cc12)))))Cl
Standard InChI: InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-9-11-30(35)15-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C3c4ccccc4-c5cc[nH+]cc53)CCC2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.955 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.823; 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 · 4391