Molecule card · MolClass #20861

2413

2413: 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: 20861
InChIKey: JXVCUFZHOLMKJA-VWLOTQADSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))S(=O)(=O)NC(Cc3ccc(cc3)C(=N)NN)C(=O)N(C)C4CCCC4
Standard InChI: InChI=1S/C27H33N5O4S/c1-32(22-5-3-4-6-22)27(33)25(15-18-7-9-19(10-8-18)26(28)30-29)31-37(34,35)24-14-12-20-16-23(36-2)13-11-21(20)17-24/h7-14,16-17,22,25,31H,3-6,15,29H2,1-2H3,(H2,28,30)/t25-/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
2776#21204
2848#21272
3269#21682
3785#22160
3844#22217
4294#22645
4331#22681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.777; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2413