Molecule card · MolClass #23245

4923

4923: 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: 23245
InChIKey: FHVWKHLVLPLXNR-SXOMAYOGSA-N
Canonical SMILES: NCc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(CCc1cccc[n+]1([O-]))NCC(=O)OC2CCCCC2)))Cl
Standard InChI: InChI=1S/C30H40ClN5O5/c31-23-12-11-21(18-32)22(17-23)19-34-29(38)27-10-6-15-35(27)30(39)26(14-13-24-7-4-5-16-36(24)40)33-20-28(37)41-25-8-2-1-3-9-25/h4-5,7,11-12,16-17,25-27,33H,1-3,6,8-10,13-15,18-20,32H2,(H,34,38)/t26-,27+/m1/s1
Stored Murcko scaffold: O([CH]CNC([CH]N1CCCC1[CH]NCc2ccccc2)CCc3cccc[nH+]3)C4CCCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.123 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.635; 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 · 4923