Molecule card · MolClass #22658

4307

4307: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22658
InChIKey: HIIARCLGNSUCSY-PMCHYTPCSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)
Standard InChI: InChI=1S/C30H33N5O7S/c1-41-29(31)34-43(39,40)24-16-14-23(15-17-24)32-27(36)26-13-8-18-35(26)28(37)25(19-21-9-4-2-5-10-21)33-30(38)42-20-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H2,31,34)(H,32,36)(H,33,38)/t25-,26?/m0/s1
Stored Murcko scaffold: O([CH]NC([CH]N1CCCC1[CH]Nc2ccccc2)Cc3ccccc3)Cc4ccccc4

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.

511#19023
3829#22202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.797; 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 · 4307