Molecule card · MolClass #21971

3576

3576: 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: 21971
InChIKey: SIWZMTQGCVYGLS-INIZCTEOSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CCN3C(=O)C(CSc2ccccc23)NCC(=O)O
Standard InChI: InChI=1S/C22H25N5O4S/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30)/t16-/m0/s1
Stored Murcko scaffold: S1c2ccccc2N([CH]CC1)CC[CH]NCc3ccccc3

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.

3613#22006

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.431; 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 · 3576