Molecule card · MolClass #18576

54

54: 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: 18576
InChIKey: QHBLSLXEBBCVQB-FIPFOOKPSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(c3ccc(O)c(O)c3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C29H35FN4O6S/c30-12-8-20-10-14-34(15-11-20)29(38)28(22-6-7-25(36)26(37)17-22)33-41(39,40)27-18-31-13-9-24(27)32-23(19-35)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,33,35-37H,8,10-12,14-16,19H2,(H,31,32)/t23-,28-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ccccc4)c1

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.

57#18605
2052#20520
2085#20553
2089#20557
2124#20591
3802#22175
4134#22492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.281; 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 · 54