Molecule card · MolClass #21868

3469

3469: 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: 21868
InChIKey: WDOQRMZARYWHDS-UHFFFAOYSA-N
Canonical SMILES: Cc4ncc5CN(C1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc3cc(ccc3(c2))Cl)C(=O)n45
Standard InChI: InChI=1S/C24H25ClN4O4S/c1-16-26-14-21-15-28(24(31)29(16)21)20-6-9-27(10-7-20)23(30)8-11-34(32,33)22-5-3-17-12-19(25)4-2-18(17)13-22/h2-5,12-14,20H,6-11,15H2,1H3
Stored Murcko scaffold: n1cc2n(c1)[CH]N(C2)C3CCN([CH]CCSc4ccc5ccccc5c4)CC3

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.

3706#22092
3707#22093

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.22; 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 · 3469