Molecule card · MolClass #21476

3057

3057: 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: 21476
InChIKey: CVXTYANSLXWBAU-MSOLQXFVSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C2CSCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cn3
Standard InChI: InChI=1S/C22H32N6O4S/c23-20(24)16-7-6-15(9-25-16)10-27-21(31)18-12-33-13-28(18)22(32)17(26-11-19(29)30)8-14-4-2-1-3-5-14/h6-7,9,14,17-18,26H,1-5,8,10-13H2,(H3,23,24)(H,27,31)(H,29,30)/t17-,18+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CCC3CCCCC3)CSC2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.483; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3057