Molecule card · MolClass #22473

4114

4114: 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: 22473
InChIKey: IDZHTGQDEQHJMW-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N3CCCC(CNC(=O)CNS(=O)(=O)c1ccc2ccccc2(c1))C3
Standard InChI: InChI=1S/C19H25N5O3S/c20-19(21)24-9-3-4-14(13-24)11-22-18(25)12-23-28(26,27)17-8-7-15-5-1-2-6-16(15)10-17/h1-2,5-8,10,14,23H,3-4,9,11-13H2,(H3,20,21)(H,22,25)
Stored Murcko scaffold: S(NC[CH]NCC1CNCCC1)c2ccc3ccccc3c2

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.337; 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 · 4114