Molecule card · MolClass #18758

242

242: 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: 18758
InChIKey: PKGRTDLAVHDWGB-MRIGUKBISA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C2C=CCN3C(=O)N(C(=O)N23)C(CSc4ccc(cc4)Br)C(=O)O
Standard InChI: InChI=1S/C23H28BrN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?
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
2191#20652
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.872; 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 · 242