Molecule card · MolClass #22681

4331

4331: 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: 22681
InChIKey: BDMUHVMXOXBHES-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))S(=O)(=O)NC(Cc3ccc(CN)cc3)C(=O)N(C)C4CCCC4
Standard InChI: InChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)C4CCCC4

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.

9#18720
690#19200
710#19220
15#19397
1453#19941
1455#19943
1456#19944
2113#20580
2413#20861
2776#21204
2848#21272
3269#21682
3785#22160
3844#22217
4294#22645

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.718; 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 · 4331