Molecule card · MolClass #21272

2848

2848: 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: 21272
InChIKey: XXZWYOWYYLLOLZ-QHCPKHFHSA-N
Canonical SMILES: NNC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N(O)C4CCCC4
Standard InChI: InChI=1S/C25H29N5O4S/c26-24(28-27)19-11-9-17(10-12-19)15-23(25(31)30(32)21-7-3-4-8-21)29-35(33,34)22-14-13-18-5-1-2-6-20(18)16-22/h1-2,5-6,9-14,16,21,23,29,32H,3-4,7-8,15,27H2,(H2,26,28)/t23-/m0/s1
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
3269#21682
3785#22160
3844#22217
4294#22645
4331#22681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.176; 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 · 2848