Molecule card · MolClass #20260

1786

1786: 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: 20260
InChIKey: MMBMCZFUAWRURS-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc(ccc2(OCc1ccccc1))C(Nc3ccc(cc3)C(=N)N)C(=O)O
Standard InChI: InChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29)
Stored Murcko scaffold: O(c1ccc(cc1)CNc2ccccc2)Cc3ccccc3

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.

1694#20168
1777#20251
3758#22136

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.764; 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 · 1786