Molecule card · MolClass #20530

2062

2062: 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: 20530
InChIKey: CNLDTDHPXWAMSW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNC(=O)C(Cc1ccccc1)C(=O)Nc2ccc4c(c2)OCC(=O)N4(Cc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C30H31N5O6/c1-2-40-27(37)16-33-29(38)23(14-19-6-4-3-5-7-19)30(39)34-22-12-13-24-25(15-22)41-18-26(36)35(24)17-20-8-10-21(11-9-20)28(31)32/h3-13,15,23H,2,14,16-18H2,1H3,(H3,31,32)(H,33,38)(H,34,39)
Stored Murcko scaffold: O1c2cc(ccc2N([CH]C1)Cc3ccccc3)N[CH]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.

1736#20210
1737#20211
1747#20221
1749#20223
3561#21960
3925#22292

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.154; 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 · 2062