Molecule card · MolClass #22475

4116

4116: 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: 22475
InChIKey: ZTRFCSWSSYPVAV-QFIPXVFZSA-N
Canonical SMILES: NCc1ccc3c(c1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C(=O)C(CS3)NS(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C27H30N6O4S2/c28-13-20-8-11-24-23(12-20)33(15-25(34)31-14-18-6-9-21(10-7-18)26(29)30)27(35)22(16-38-24)32-39(36,37)17-19-4-2-1-3-5-19/h1-12,22,32H,13-17,28H2,(H3,29,30)(H,31,34)/t22-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2SC1)C[CH]NCc3ccccc3)Cc4ccccc4

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.

3578#21973
3640#22032
3641#22033
4115#22474
4736#23067
4753#23083

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.356; 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 · 4116