Molecule card · MolClass #18964

451

451: 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: 18964
InChIKey: LILGRJLPBXAQRR-UHFFFAOYSA-O
Canonical SMILES: Nc1cc[n+](cc1)Cc2ccc(cc2)OC(CCc3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H26N2O/c28-25-17-19-29(20-18-25)21-23-11-14-26(15-12-23)30-27(24-9-5-2-6-10-24)16-13-22-7-3-1-4-8-22/h1-12,14-15,17-20,27-28H,13,16,21H2/p+1
Stored Murcko scaffold: O(c1ccc(cc1)C[n+]2ccccc2)C(c3ccccc3)CCc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.077; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 451