Molecule card · MolClass #23129

4801

4801: 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: 23129
InChIKey: NGTLTHLKZHQFMU-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C(Oc2ccc(cc2)CNc3ccncc3)c4ccccc4
Standard InChI: InChI=1S/C25H22N2O/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)28-24-13-11-20(12-14-24)19-27-23-15-17-26-18-16-23/h1-18,25H,19H2,(H,26,27)
Stored Murcko scaffold: n1ccc(cc1)NCc2ccc(OC(c3ccccc3)c4ccccc4)cc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.326; 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 · 4801