Molecule card · MolClass #20652

2191

2191: 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: 20652
InChIKey: AMDOWSCAGJDHME-OCUOFVAZSA-N
Canonical SMILES: COc1ccc(cc1)SCC(C(=O)O)N3C(=O)N4CC=CC(C(=O)NCC2CCC(N)CC2)N4(C3(=O))
Standard InChI: InChI=1S/C24H31N5O6S/c1-35-17-8-10-18(11-9-17)36-14-20(22(31)32)28-23(33)27-12-2-3-19(29(27)24(28)34)21(30)26-13-15-4-6-16(25)7-5-15/h2-3,8-11,15-16,19-20H,4-7,12-14,25H2,1H3,(H,26,30)(H,31,32)/t15-,16-,19?,20?
Stored Murcko scaffold: S(c1ccccc1)CCn2cn3n(c2)C(C=CC3)[CH]NCC4CCCCC4

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.

220#18736
242#18758
2198#20659
255#20667
2223#20680
2086#21575
4724#23056
3325#23408
230#23412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.989; 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 · 2191