Molecule card · MolClass #23232

4910

4910: 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: 23232
InChIKey: NEQCFLXQXXENDD-CHQVSRGASA-N
Canonical SMILES: NCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1ccc[n+]([O-])c12)))))Cl
Standard InChI: InChI=1S/C26H25ClN4O4/c27-18-10-9-16(14-28)17(13-18)15-29-24(32)22-8-4-11-30(22)25(33)26(34)21-7-2-1-5-19(21)20-6-3-12-31(35)23(20)26/h1-3,5-7,9-10,12-13,22,34H,4,8,11,14-15,28H2,(H,29,32)/t22-,26?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C3c4ccccc4-c5ccc[nH+]c53)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: 2.912; 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 · 4910