Molecule card · MolClass #22404

4044

4044: 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: 22404
InChIKey: AOXSCJZNRWXTAM-UHFFFAOYSA-N
Canonical SMILES: CCCCn4cc(C(=O)N1CCC(CC1)c2cccc(CN)c2)c3cccc(C)c34
Standard InChI: InChI=1S/C26H33N3O/c1-3-4-13-29-18-24(23-10-5-7-19(2)25(23)29)26(30)28-14-11-21(12-15-28)22-9-6-8-20(16-22)17-27/h5-10,16,18,21H,3-4,11-15,17,27H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2CCN([CH]c3c[nH]c4ccccc34)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: 3; 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: 51.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.886; 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 · 4044